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Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(propylamin…

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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) 3.06 8.26 -13.5 1 5 0 66 301.419 7 ↓
Lo Low (pH 4.5-6) 3.06 9.43 -48.34 2 5 1 71 302.427 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(propylamin…

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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) 3.06 8.2 -15.32 1 5 0 66 301.419 7 ↓
Lo Low (pH 4.5-6) 3.06 9.22 -48.96 2 5 1 71 302.427 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 2.18 6.55 -14.84 1 5 0 66 273.365 5 ↓
Lo Low (pH 4.5-6) 2.18 7.78 -50.83 2 5 1 71 274.373 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 2.18 6.73 -14.2 1 5 0 66 273.365 5 ↓
Lo Low (pH 4.5-6) 2.18 7.96 -50.31 2 5 1 71 274.373 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2S)-2-amino-2-cyclopropyl-3-([1…

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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) 1.81 6.48 -14.87 2 5 0 80 259.338 4 ↓
Lo Low (pH 4.5-6) 1.81 6.75 -54.92 3 5 1 82 260.346 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-([1…

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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) 1.81 6.44 -14.4 2 5 0 80 259.338 4 ↓
Lo Low (pH 4.5-6) 1.81 6.71 -55.02 3 5 1 82 260.346 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 2.56 7.5 -13.72 1 5 0 66 287.392 6 ↓
Lo Low (pH 4.5-6) 2.56 8.67 -47.77 2 5 1 71 288.4 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 2.56 7.44 -15.35 1 5 0 66 287.392 6 ↓
Lo Low (pH 4.5-6) 2.56 8.46 -48.43 2 5 1 71 288.4 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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) 2.86 8.07 -13.97 1 5 0 66 301.419 6 ↓
Lo Low (pH 4.5-6) 2.86 8.97 -46.72 2 5 1 71 302.427 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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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) 2.86 8.14 -15.27 1 5 0 66 301.419 6 ↓
Lo Low (pH 4.5-6) 2.86 9.08 -46.88 2 5 1 71 302.427 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) 2.26 7.34 -16.69 1 6 0 69 306.391 7 ↓
Mid Mid (pH 6-8) 2.26 8.65 -47.58 2 6 1 73 307.399 7 ↓

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) 2.26 7.48 -16.46 1 6 0 69 306.391 7 ↓
Mid Mid (pH 6-8) 2.26 8.66 -47.61 2 6 1 73 307.399 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic (2S)-2-cyclopropyl-2-(methylamin…

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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) -0.34 8.23 -43.42 2 6 0 87 292.364 6 ↓
Hi High (pH 8-9.5) -0.34 7.69 -59.72 1 6 -1 82 291.356 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic (2R)-2-cyclopropyl-2-(methylamin…

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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) -0.34 8.41 -41.79 2 6 0 87 292.364 6 ↓
Hi High (pH 8-9.5) -0.34 7.45 -52.75 1 6 -1 82 291.356 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (2S)-2-cyclopropyl-2-(methylamin…

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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) 1.13 4.63 -52.57 4 6 1 90 292.388 6 ↓
Mid Mid (pH 6-8) 1.13 3.67 -18.76 3 6 0 85 291.38 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (2R)-2-cyclopropyl-2-(methylamin…

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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) 1.13 4.99 -52.37 4 6 1 90 292.388 6 ↓
Mid Mid (pH 6-8) 1.13 3.76 -19.8 3 6 0 85 291.38 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (2S)-2-cyclopropyl-2-(ethylamino…

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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) 1.50 5.29 -49.36 4 6 1 90 306.415 7 ↓
Mid Mid (pH 6-8) 1.50 4.6 -16.61 3 6 0 85 305.407 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (2R)-2-cyclopropyl-2-(ethylamino…

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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) 1.50 5.79 -49.06 4 6 1 90 306.415 7 ↓
Mid Mid (pH 6-8) 1.50 4.69 -16.17 3 6 0 85 305.407 7 ↓

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) 1.88 7.01 -16.69 2 6 0 83 292.364 6 ↓
Lo Low (pH 4.5-6) 1.88 7.26 -52.72 3 6 1 84 293.372 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) 1.88 7.01 -16.55 2 6 0 83 292.364 6 ↓
Lo Low (pH 4.5-6) 1.88 7.23 -52.85 3 6 1 84 293.372 6 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic (2R)-2-amino-2-cyclopropyl-3-([1…

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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) -0.71 7.23 -43.25 3 6 0 98 278.337 5 ↓
Hi High (pH 8-9.5) -0.71 6.97 -55.06 2 6 -1 96 277.329 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic (2S)-2-amino-2-cyclopropyl-3-([1…

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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) -0.71 7.24 -43.47 3 6 0 98 278.337 5 ↓
Hi High (pH 8-9.5) -0.71 7.03 -55.57 2 6 -1 96 277.329 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (2R)-2-amino-2-cyclopropyl-3-([1…

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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) 0.75 3.59 -57.59 5 6 1 101 278.361 5 ↓
Mid Mid (pH 6-8) 0.75 3.35 -17.79 4 6 0 99 277.353 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (2S)-2-amino-2-cyclopropyl-3-([1…

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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) 0.75 3.52 -57.63 5 6 1 101 278.361 5 ↓
Mid Mid (pH 6-8) 0.75 3.27 -19.09 4 6 0 99 277.353 5 ↓

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) 2.26 8 -16.34 2 6 0 83 306.391 7 ↓
Mid Mid (pH 6-8) 2.26 8.19 -52.07 3 6 1 84 307.399 7 ↓

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) 2.26 7.88 -16.58 2 6 0 83 306.391 7 ↓
Mid Mid (pH 6-8) 2.26 8.16 -52.25 3 6 1 84 307.399 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic (2S)-2-cyclopropyl-2-(ethylamino…

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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) 0.04 9.06 -41.13 2 6 0 87 306.391 7 ↓
Hi High (pH 8-9.5) 0.04 8.58 -60.45 1 6 -1 82 305.383 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic (2R)-2-cyclopropyl-2-(ethylamino…

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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) 0.04 9.22 -39.21 2 6 0 87 306.391 7 ↓
Hi High (pH 8-9.5) 0.04 8.26 -53.5 1 6 -1 82 305.383 7 ↓

Parameters Provided:

ring.id = 272597
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 272597 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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