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Popular Name: 5-[(1R)-2-[[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methylamino]-1-hydroxy-ethyl]-2-hydroxy-benzoic 5-[(1R)-2-[[(2S)-2,3-dihydro-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 3.94 -82.02 4 7 0 116 345.351 6 ↓
Mid Mid (pH 6-8) 1.61 2.54 -58.43 3 7 -1 111 344.343 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methylamino]-1-hydroxy-ethyl]-2-hydroxy-benzoic 5-[(1R)-2-[[(2R)-2,3-dihydro-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 3.9 -80.51 4 7 0 116 345.351 6 ↓
Mid Mid (pH 6-8) 1.61 2.55 -55.73 3 7 -1 111 344.343 6 ↓

Analogs

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Popular Name: 5-[(1S)-2-[[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methylamino]-1-hydroxy-ethyl]-2-hydroxy-benzoic 5-[(1S)-2-[[(2S)-2,3-dihydro-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 3.87 -81.76 4 7 0 116 345.351 6 ↓
Mid Mid (pH 6-8) 1.61 2.44 -56.26 3 7 -1 111 344.343 6 ↓

Analogs

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Popular Name: 5-[(1S)-2-[[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methylamino]-1-hydroxy-ethyl]-2-hydroxy-benzoic 5-[(1S)-2-[[(2R)-2,3-dihydro-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 3.85 -83.86 4 7 0 116 345.351 6 ↓
Mid Mid (pH 6-8) 1.61 2.43 -57.47 3 7 -1 111 344.343 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 3.29 -59.61 4 8 1 111 390.412 8 ↓
Mid Mid (pH 6-8) 1.91 1.93 -14.05 3 8 0 106 389.404 8 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 3.31 -59.54 4 8 1 111 390.412 8 ↓
Mid Mid (pH 6-8) 1.91 1.92 -15.36 3 8 0 106 389.404 8 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 3.23 -60.85 4 8 1 111 390.412 8 ↓
Mid Mid (pH 6-8) 1.91 1.82 -14.87 3 8 0 106 389.404 8 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 3.24 -60.41 4 8 1 111 390.412 8 ↓
Mid Mid (pH 6-8) 1.91 1.82 -15.48 3 8 0 106 389.404 8 ↓

Analogs

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Popular Name: 2-hydroxy-5-[(1R)-1-hydroxy-2-[[(3R)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]be 2-hydroxy-5-[(1R)-1-hydroxy-2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.02 -0.05 -64.31 6 8 1 128 375.401 7 ↓
Hi High (pH 8-9.5) 1.02 -0.4 -58.77 4 8 -1 126 373.385 7 ↓
Mid Mid (pH 6-8) 1.02 -1.41 -16.38 5 8 0 123 374.393 7 ↓

Analogs

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Popular Name: 2-hydroxy-5-[(1R)-1-hydroxy-2-[[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]be 2-hydroxy-5-[(1R)-1-hydroxy-2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.02 -0.03 -63.62 6 8 1 128 375.401 7 ↓
Hi High (pH 8-9.5) 1.02 -0.4 -59.42 4 8 -1 126 373.385 7 ↓
Mid Mid (pH 6-8) 1.02 -1.41 -17.15 5 8 0 123 374.393 7 ↓

Analogs

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Popular Name: 2-hydroxy-5-[(1S)-1-hydroxy-2-[[(3R)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]be 2-hydroxy-5-[(1S)-1-hydroxy-2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.02 -0.11 -64.74 6 8 1 128 375.401 7 ↓
Hi High (pH 8-9.5) 1.02 -0.5 -58.79 4 8 -1 126 373.385 7 ↓
Mid Mid (pH 6-8) 1.02 -1.51 -16.87 5 8 0 123 374.393 7 ↓

Analogs

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Popular Name: 2-hydroxy-5-[(1S)-1-hydroxy-2-[[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]be 2-hydroxy-5-[(1S)-1-hydroxy-2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.02 -0.1 -64.81 6 8 1 128 375.401 7 ↓
Hi High (pH 8-9.5) 1.02 -0.51 -60.13 4 8 -1 126 373.385 7 ↓
Mid Mid (pH 6-8) 1.02 -1.52 -17.98 5 8 0 123 374.393 7 ↓

Analogs

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Popular Name: 5-[(1S)-2-[[(3R)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-N-hexyl-2-h 5-[(1S)-2-[[(3R)-7-fluoro-2,3-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.95 6.06 -66.98 5 7 1 105 447.527 11 ↓
Mid Mid (pH 6-8) 3.95 4.68 -15.05 4 7 0 100 446.519 11 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(3R)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-N-hexyl-2-h 5-[(1R)-2-[[(3R)-7-fluoro-2,3-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.95 6.13 -68.01 5 7 1 105 447.527 11 ↓
Mid Mid (pH 6-8) 3.95 4.66 -15.69 4 7 0 100 446.519 11 ↓

Analogs

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Popular Name: 5-[(1S)-2-[[(3S)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-N-hexyl-2-h 5-[(1S)-2-[[(3S)-7-fluoro-2,3-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.95 6.08 -67.04 5 7 1 105 447.527 11 ↓
Mid Mid (pH 6-8) 3.95 4.74 -14.49 4 7 0 100 446.519 11 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(3S)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-N-hexyl-2-h 5-[(1R)-2-[[(3S)-7-fluoro-2,3-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.95 6.15 -67.58 5 7 1 105 447.527 11 ↓
Mid Mid (pH 6-8) 3.95 4.73 -15.01 4 7 0 100 446.519 11 ↓

Analogs

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Popular Name: 5-[(1S)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-N-dodecyl-2-hydroxy- 5-[(1S)-2-[[(3R)-2,3-dihydro-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.84 10.68 -63.12 5 7 1 105 513.699 17 ↓
Mid Mid (pH 6-8) 6.84 9.3 -15.28 4 7 0 100 512.691 17 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-N-dodecyl-2-hydroxy- 5-[(1R)-2-[[(3R)-2,3-dihydro-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.84 10.74 -64.25 5 7 1 105 513.699 17 ↓
Mid Mid (pH 6-8) 6.84 9.29 -15.92 4 7 0 100 512.691 17 ↓

Analogs

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Popular Name: 5-[(1S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-N-dodecyl-2-hydroxy- 5-[(1S)-2-[[(3S)-2,3-dihydro-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.84 10.71 -63.18 5 7 1 105 513.699 17 ↓
Mid Mid (pH 6-8) 6.84 9.37 -14.54 4 7 0 100 512.691 17 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-N-dodecyl-2-hydroxy- 5-[(1R)-2-[[(3S)-2,3-dihydro-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.84 10.77 -63.62 5 7 1 105 513.699 17 ↓
Mid Mid (pH 6-8) 6.84 9.36 -15.07 4 7 0 100 512.691 17 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-N- 5-[(1R)-2-[[(1S)-1-[(3R)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 2.77 -60.04 5 7 1 105 373.429 6 ↓
Mid Mid (pH 6-8) 2.04 1.56 -15.7 4 7 0 100 372.421 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-N- 5-[(1R)-2-[[(1R)-1-[(3R)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 2.52 -61.39 5 7 1 105 373.429 6 ↓
Mid Mid (pH 6-8) 2.04 1.33 -15.48 4 7 0 100 372.421 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-N- 5-[(1R)-2-[[(1S)-1-[(3S)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 2.53 -60.94 5 7 1 105 373.429 6 ↓
Mid Mid (pH 6-8) 2.04 1.31 -15.58 4 7 0 100 372.421 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-N- 5-[(1R)-2-[[(1R)-1-[(3S)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 2.77 -60.76 5 7 1 105 373.429 6 ↓
Mid Mid (pH 6-8) 2.04 1.82 -15.23 4 7 0 100 372.421 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-be 5-[(1R)-2-[[(1S)-1-[(3R)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 4.55 -79.02 4 7 0 116 359.378 6 ↓
Mid Mid (pH 6-8) 2.29 3.35 -57.36 3 7 -1 111 358.37 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-be 5-[(1R)-2-[[(1R)-1-[(3R)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 4.3 -77.71 4 7 0 116 359.378 6 ↓
Mid Mid (pH 6-8) 2.29 3.11 -56.32 3 7 -1 111 358.37 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-be 5-[(1R)-2-[[(1S)-1-[(3S)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 4.31 -79.8 4 7 0 116 359.378 6 ↓
Mid Mid (pH 6-8) 2.29 3.09 -57.12 3 7 -1 111 358.37 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-be 5-[(1R)-2-[[(1R)-1-[(3S)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 4.56 -76.96 4 7 0 116 359.378 6 ↓
Mid Mid (pH 6-8) 2.29 3.61 -55.62 3 7 -1 111 358.37 6 ↓

Analogs

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Popular Name: 2-ethoxy-5-[(1S)-1-hydroxy-2-[[(3R)-7-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]ben 2-ethoxy-5-[(1S)-1-hydroxy-2-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 2.82 -67.24 5 8 1 117 403.455 9 ↓
Mid Mid (pH 6-8) 1.47 1.44 -18.4 4 8 0 112 402.447 9 ↓

Analogs

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Popular Name: 2-ethoxy-5-[(1R)-1-hydroxy-2-[[(3R)-7-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]ben 2-ethoxy-5-[(1R)-1-hydroxy-2-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 2.88 -67.23 5 8 1 117 403.455 9 ↓
Mid Mid (pH 6-8) 1.47 1.43 -18.6 4 8 0 112 402.447 9 ↓

Analogs

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Popular Name: 2-ethoxy-5-[(1S)-1-hydroxy-2-[[(3S)-7-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]ben 2-ethoxy-5-[(1S)-1-hydroxy-2-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 2.83 -67.06 5 8 1 117 403.455 9 ↓
Mid Mid (pH 6-8) 1.47 1.51 -17.73 4 8 0 112 402.447 9 ↓

Analogs

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Popular Name: 2-ethoxy-5-[(1R)-1-hydroxy-2-[[(3S)-7-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]ben 2-ethoxy-5-[(1R)-1-hydroxy-2-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 2.9 -66.91 5 8 1 117 403.455 9 ↓
Mid Mid (pH 6-8) 1.47 1.5 -18.03 4 8 0 112 402.447 9 ↓

Analogs

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Popular Name: 2-hydroxy-5-[(1R)-1-hydroxy-2-[[(3R)-5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]ben 2-hydroxy-5-[(1R)-1-hydroxy-2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.59 1.39 -64.06 6 7 1 119 359.402 6 ↓
Hi High (pH 8-9.5) 1.59 1.05 -57.42 4 7 -1 117 357.386 6 ↓
Mid Mid (pH 6-8) 1.59 0.04 -15.4 5 7 0 114 358.394 6 ↓

Analogs

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Popular Name: 2-hydroxy-5-[(1R)-1-hydroxy-2-[[(3S)-5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]ben 2-hydroxy-5-[(1R)-1-hydroxy-2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.59 1.43 -63.56 6 7 1 119 359.402 6 ↓
Hi High (pH 8-9.5) 1.59 1.04 -57.9 4 7 -1 117 357.386 6 ↓
Mid Mid (pH 6-8) 1.59 0.03 -15.93 5 7 0 114 358.394 6 ↓

Analogs

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Popular Name: 2-hydroxy-5-[(1S)-1-hydroxy-2-[[(3R)-5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]ben 2-hydroxy-5-[(1S)-1-hydroxy-2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.59 1.34 -64.66 6 7 1 119 359.402 6 ↓
Hi High (pH 8-9.5) 1.59 0.94 -57.61 4 7 -1 117 357.386 6 ↓
Mid Mid (pH 6-8) 1.59 -0.06 -15.97 5 7 0 114 358.394 6 ↓

Analogs

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Popular Name: 2-hydroxy-5-[(1S)-1-hydroxy-2-[[(3S)-5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]ben 2-hydroxy-5-[(1S)-1-hydroxy-2-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.59 1.35 -64.46 6 7 1 119 359.402 6 ↓
Hi High (pH 8-9.5) 1.59 0.94 -58.36 4 7 -1 117 357.386 6 ↓
Mid Mid (pH 6-8) 1.59 -0.07 -16.58 5 7 0 114 358.394 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-be 5-[(1R)-2-[[(1S)-1-[(3R)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 1.3 -59.73 6 7 1 119 359.402 6 ↓
Hi High (pH 8-9.5) 1.67 1.11 -57.16 4 7 -1 117 357.386 6 ↓
Mid Mid (pH 6-8) 1.67 0.1 -15.52 5 7 0 114 358.394 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-be 5-[(1R)-2-[[(1R)-1-[(3R)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 1.06 -61.2 6 7 1 119 359.402 6 ↓
Hi High (pH 8-9.5) 1.67 0.87 -57.09 4 7 -1 117 357.386 6 ↓
Mid Mid (pH 6-8) 1.67 -0.13 -15.35 5 7 0 114 358.394 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-be 5-[(1R)-2-[[(1S)-1-[(3S)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 1.07 -60.71 6 7 1 119 359.402 6 ↓
Hi High (pH 8-9.5) 1.67 0.86 -57.23 4 7 -1 117 357.386 6 ↓
Mid Mid (pH 6-8) 1.67 -0.15 -15.45 5 7 0 114 358.394 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-be 5-[(1R)-2-[[(1R)-1-[(3S)-2,3-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 1.31 -60.56 6 7 1 119 359.402 6 ↓
Hi High (pH 8-9.5) 1.67 1.37 -56.8 4 7 -1 117 357.386 6 ↓
Mid Mid (pH 6-8) 1.67 0.36 -15.05 5 7 0 114 358.394 6 ↓

Analogs

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Popular Name: 5-[(1S)-2-[[(3R)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-2-hydroxy-b 5-[(1S)-2-[[(3R)-6-chloro-2,3-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.64 -0.27 -15.6 5 7 0 114 378.812 6 ↓
Hi High (pH 8-9.5) 1.64 0.74 -57.1 4 7 -1 117 377.804 6 ↓
Mid Mid (pH 6-8) 1.64 1.12 -65.06 6 7 1 119 379.82 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(3R)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-2-hydroxy-b 5-[(1R)-2-[[(3R)-6-chloro-2,3-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.64 -0.28 -15.72 5 7 0 114 378.812 6 ↓
Hi High (pH 8-9.5) 1.64 0.73 -57.93 4 7 -1 117 377.804 6 ↓
Mid Mid (pH 6-8) 1.64 1.18 -64.68 6 7 1 119 379.82 6 ↓

Analogs

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Popular Name: 5-[(1S)-2-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-2-hydroxy-b 5-[(1S)-2-[[(3S)-6-chloro-2,3-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.64 -0.2 -14.81 5 7 0 114 378.812 6 ↓
Hi High (pH 8-9.5) 1.64 0.81 -56.39 4 7 -1 117 377.804 6 ↓
Mid Mid (pH 6-8) 1.64 1.14 -65.14 6 7 1 119 379.82 6 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-2-hydroxy-b 5-[(1R)-2-[[(3S)-6-chloro-2,3-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.64 -0.21 -14.75 5 7 0 114 378.812 6 ↓
Hi High (pH 8-9.5) 1.64 0.8 -56.57 4 7 -1 117 377.804 6 ↓
Mid Mid (pH 6-8) 1.64 1.21 -64.05 6 7 1 119 379.82 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 7.86 -59.4 3 7 1 91 420.457 10 ↓
Mid Mid (pH 6-8) 3.01 6.48 -17.43 2 7 0 86 419.449 10 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 7.92 -58.72 3 7 1 91 420.457 10 ↓
Mid Mid (pH 6-8) 3.01 6.47 -16.35 2 7 0 86 419.449 10 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 7.88 -58.59 3 7 1 91 420.457 10 ↓
Mid Mid (pH 6-8) 3.01 6.54 -15.37 2 7 0 86 419.449 10 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 7.94 -58.77 3 7 1 91 420.457 10 ↓
Mid Mid (pH 6-8) 3.01 6.53 -15.76 2 7 0 86 419.449 10 ↓

Analogs

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Popular Name: 5-[(1S)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-2-methoxy-benzamide 5-[(1S)-2-[[(3R)-2,3-dihydro-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.06 2.62 -64.23 5 7 1 108 359.402 7 ↓
Mid Mid (pH 6-8) 1.06 1.23 -17.39 4 7 0 103 358.394 7 ↓

Analogs

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Popular Name: 5-[(1R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-hydroxy-ethyl]-2-methoxy-benzamide 5-[(1R)-2-[[(3R)-2,3-dihydro-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.06 2.67 -64.27 5 7 1 108 359.402 7 ↓
Mid Mid (pH 6-8) 1.06 1.22 -17.62 4 7 0 103 358.394 7 ↓

Parameters Provided:

ring.id = 196841
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 196841 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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