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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    8783204
    8783204

    Draw Identity 99% 90% 80% 70%

    Popular Name: amino-(3-hydroxy-4-methoxy-5-nitro-phenyl)-oxo-BLAHcarbonitrile amino-(3-hydroxy-4-methoxy-5-nit…

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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) 2.15 1.07 -21.85 3 10 0 164 407.338 3 ↓

    Analogs

    8783205
    8783205

    Draw Identity 99% 90% 80% 70%

    Popular Name: amino-(3-hydroxy-4-methoxy-5-nitro-phenyl)-oxo-BLAHcarbonitrile amino-(3-hydroxy-4-methoxy-5-nit…

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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) 2.15 1.07 -21.48 3 10 0 164 407.338 3 ↓

    Analogs

    4012429
    4012429
    4012430
    4012430
    4012431
    4012431
    4012432
    4012432

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,3S)-1-asaryl-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate (1S,3S)-1-asaryl-2,3,4,9-tetrahy…

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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) 1.11 -0.84 -35.22 3 7 0 100 382.416 5 ↓

    Analogs

    4012429
    4012429
    4012430
    4012430
    4012431
    4012431
    4012432
    4012432

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,3S)-1-asaryl-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate (1R,3S)-1-asaryl-2,3,4,9-tetrahy…

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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) 1.11 -0.89 -44.25 3 7 0 100 382.416 5 ↓

    Analogs

    4557745
    4557745
    2585100
    2585100
    4023368
    4023368

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Methyl-octahydro-quinolin-4-one 2-Methyl-octahydro-quinolin-4-one

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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 4.74 -42.13 2 2 1 34 168.26 0 ↓

    Analogs

    3983944
    3983944

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2'-Deoxyguanosine monohydrate 2'-Deoxyguanosine monohydrate

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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) -2.06 -2.94 -20.71 5 9 0 139 267.245 2 ↓

    Analogs

    4294769
    4294769

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-ACA 7-ACA

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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) -1.37 -2.98 -86.25 3 7 0 114 272.282 4 ↓

    Analogs

    4294771
    4294771
    4294769
    4294769

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-ACA 7-ACA

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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) -1.37 -3.53 -93.28 3 7 0 114 272.282 4 ↓

    Analogs

    4294770
    4294770
    4294771
    4294771
    3861379
    3861379

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-ACA 7-ACA

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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) -1.37 3.31 -86.17 3 7 0 114 272.282 4 ↓
    Hi High (pH 8-9.5) -1.37 2.94 -59.74 2 7 -1 113 271.274 4 ↓

    Analogs

    4294769
    4294769
    4294770
    4294770
    4294771
    4294771
    5187721
    5187721
    5187725
    5187725

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-Aminocephalosporanic acid 7-Aminocephalosporanic acid

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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) -1.37 3.4 -82.91 3 7 0 114 272.282 4 ↓
    Hi High (pH 8-9.5) -1.37 3.07 -61.25 2 7 -1 113 271.274 4 ↓

    Analogs

    4268064
    4268064

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sodium 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate Sodium 3,4-dihydroxy-9,10-dioxo-…

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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) 0.05 0.37 -47.52 2 7 -1 131 319.27 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 4.75 11.85 -40.48 2 3 1 23 368.504 5 ↓
    Hi High (pH 8-9.5) 4.75 9.74 -5.93 1 3 0 22 367.496 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cefazolin sodium salt Cefazolin sodium salt

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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) -1.55 4.71 -81.29 1 12 -1 159 453.511 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cefazolin sodium salt Cefazolin sodium salt

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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) -1.55 4.45 -84.51 1 12 -1 159 453.511 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cefazolin sodium salt Cefazolin sodium salt

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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) -1.55 4.46 -80.44 1 12 -1 159 453.511 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cefazolin Sodium Cefazolin Sodium

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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) -1.55 4.69 -76.75 1 12 -1 159 453.511 7 ↓

    Analogs

    5223872
    5223872
    5223879
    5223879
    39390677
    39390677
    4468780
    4468780

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]am 5-thia-1-azabicyclo[4.2.0]oct-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) -0.87 -2.09 -72.25 3 12 -1 176 454.466 8 ↓

    Analogs

    39390677
    39390677
    4468780
    4468780

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]am 5-thia-1-azabicyclo[4.2.0]oct-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) -0.87 -2.7 -68.35 3 12 -1 176 454.466 8 ↓

    Analogs

    39390677
    39390677
    4468780
    4468780

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]am 5-thia-1-azabicyclo[4.2.0]oct-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) -0.87 5.87 -69.39 3 12 -1 176 454.466 8 ↓

    Analogs

    4517167
    4517167
    5223872
    5223872
    5223879
    5223879
    39390677
    39390677
    3830437
    3830437

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cefotaxime sodium Cefotaxime sodium

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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) -0.87 6.09 -70.18 3 12 -1 176 454.466 8 ↓

    Analogs

    4012429
    4012429
    4012430
    4012430
    4012431
    4012431
    4012432
    4012432

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,3R)-1-asaryl-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate (1S,3R)-1-asaryl-2,3,4,9-tetrahy…

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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) 1.11 -1.33 -36.84 3 7 0 100 382.416 5 ↓

    Analogs

    4012429
    4012429
    4012430
    4012430
    4012431
    4012431
    4012432
    4012432

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,3R)-1-asaryl-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate (1R,3R)-1-asaryl-2,3,4,9-tetrahy…

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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) 1.11 -0.65 -35.29 3 7 0 100 382.416 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[3-(2-aminoethyl)-1H-indol-4-yl]oxycarbonyl]benzoic 4-[[3-(2-aminoethyl)-1H-indol-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) 2.80 -1.6 -72.31 4 6 0 109 324.336 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-3-(6-benzyloxy-1H-indol-3-yl)-2-[(2-chloroacetyl)amino]propanoic (2R)-3-(6-benzyloxy-1H-indol-3-y…

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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) 1.38 -1.51 -61.32 2 6 -1 94 385.827 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-3-(6-benzyloxy-1H-indol-3-yl)-2-[(2-chloroacetyl)amino]propanoic (2S)-3-(6-benzyloxy-1H-indol-3-y…

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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) 1.38 -1.24 -55.71 2 6 -1 94 385.827 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[2-(aziridin-1-yl)ethyl]-5-phenoxy-1H-indole 3-[2-(aziridin-1-yl)ethyl]-5-phe…

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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) 3.89 0.78 -38.95 2 3 1 32 279.363 5 ↓

    Analogs

    17724662
    17724662
    4061999
    4061999

    Draw Identity 99% 90% 80% 70%


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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) 3.91 -1.27 -34.69 3 6 1 76 413.538 7 ↓

    Analogs

    6554682
    6554682
    17724662
    17724662
    4061999
    4061999

    Draw Identity 99% 90% 80% 70%


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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) 3.91 -1.16 -31.81 3 6 1 76 413.538 7 ↓

    Analogs

    6554649
    6554649
    6554659
    6554659
    6554682
    6554682
    17724662
    17724662

    Draw Identity 99% 90% 80% 70%


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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) 3.91 -1.38 -31.57 3 6 1 76 413.538 7 ↓

    Analogs

    6554659
    6554659
    6554682
    6554682
    17724662
    17724662
    4061999
    4061999

    Draw Identity 99% 90% 80% 70%


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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) 3.91 -1.71 -41.54 3 6 1 76 413.538 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3H-Imidazo[4,5-c]pyridine-6-carboxylic acid, 6,7-dihydro- 3H-Imidazo[4,5-c]pyridine-6-carb…

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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) -1.94 2.04 -48.82 2 5 0 83 165.152 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3H-Imidazo[4,5-c]pyridine-6-carboxylic acid, 6,7-dihydro- 3H-Imidazo[4,5-c]pyridine-6-carb…

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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) -1.94 2.04 -48.86 2 5 0 83 165.152 1 ↓

    Analogs

    33248982
    33248982

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E)-2-[[4-methoxy-3-[(3-methyl-4-nitro-phenoxy)methyl]phenyl]methylene]tetralin-1-one (2E)-2-[[4-methoxy-3-[(3-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) 6.23 2.97 -13.67 0 6 0 81 429.472 6 ↓

    Analogs

    186641
    186641
    186642
    186642
    186648
    186648

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid 1-(4-chlorophenyl)-2,3,4,9-tetra…

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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) 2.16 -1.62 -37.14 3 4 0 72 326.783 2 ↓

    Analogs

    186648
    186648
    186639
    186639

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid 1-(4-chlorophenyl)-2,3,4,9-tetra…

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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) 2.16 -1.51 -38.99 3 4 0 72 326.783 2 ↓

    Analogs

    186642
    186642
    186648
    186648
    186639
    186639

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid 1-(4-chlorophenyl)-2,3,4,9-tetra…

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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) 2.16 -1.87 -40.07 3 4 0 72 326.783 2 ↓

    Analogs

    186639
    186639

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid 1-(4-chlorophenyl)-2,3,4,9-tetra…

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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) 2.16 -1.61 -37.12 3 4 0 72 326.783 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-1-phenyl-prop-2-en-1-one 3-[4-methoxy-3-[(4-nitrophenoxy)…

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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) 5.41 3.15 -14.02 0 6 0 81 389.407 8 ↓

    Analogs

    8964474
    8964474
    8964475
    8964475

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S)-6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitro-phenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-$b-car (1S)-6-methoxy-1-[4-methoxy-3-[(…

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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) 5.71 -0.21 -55.91 3 8 1 105 474.537 7 ↓

    Analogs

    8964474
    8964474
    8964475
    8964475

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R)-6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitro-phenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-$b-car (1R)-6-methoxy-1-[4-methoxy-3-[(…

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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) 5.71 -0.21 -55.93 3 8 1 105 474.537 7 ↓

    Analogs

    4012200
    4012200
    4012201
    4012201
    3882107
    3882107

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3,4,5-trimethoxyphenyl)BLAHcarboxylic (3,4,5-trimethoxyphenyl)BLAHcarb…

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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) 1.11 8.2 -36.4 3 7 0 100 382.416 5 ↓
    Hi High (pH 8-9.5) 1.11 7.03 -50.55 2 7 -1 96 381.408 5 ↓

    Analogs

    3882108
    3882108
    4012200
    4012200
    4012201
    4012201
    754304
    754304

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3,4,5-trimethoxyphenyl)BLAHcarboxylic (3,4,5-trimethoxyphenyl)BLAHcarb…

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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) 1.11 7.83 -38.27 3 7 0 100 382.416 5 ↓
    Hi High (pH 8-9.5) 1.11 6.83 -49.04 2 7 -1 96 381.408 5 ↓

    Analogs

    3882107
    3882107

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3,4,5-trimethoxyphenyl)BLAHcarboxylic (3,4,5-trimethoxyphenyl)BLAHcarb…

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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) 1.11 8.1 -38.19 3 7 0 100 382.416 5 ↓
    Hi High (pH 8-9.5) 1.11 6.9 -52.53 2 7 -1 96 381.408 5 ↓

    Analogs

    4012201
    4012201
    3882107
    3882107

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3,4,5-trimethoxyphenyl)BLAHcarboxylic (3,4,5-trimethoxyphenyl)BLAHcarb…

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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) 1.11 8.24 -36.2 3 7 0 100 382.416 5 ↓
    Hi High (pH 8-9.5) 1.11 7.18 -50.89 2 7 -1 96 381.408 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 5.32 13.99 -42.44 3 8 1 80 555.699 9 ↓
    Mid Mid (pH 6-8) 5.32 11.64 -9.91 2 8 0 79 554.691 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 5.32 13.73 -42.98 3 8 1 80 555.699 9 ↓
    Mid Mid (pH 6-8) 5.32 11.38 -11.66 2 8 0 79 554.691 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 5.32 14.16 -38.09 3 8 1 80 555.699 9 ↓
    Mid Mid (pH 6-8) 5.32 11.81 -9.56 2 8 0 79 554.691 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 5.32 14.19 -42.02 3 8 1 80 555.699 9 ↓
    Mid Mid (pH 6-8) 5.32 11.84 -10.42 2 8 0 79 554.691 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) -0.26 -6.62 -51.19 2 9 -1 133 391.381 6 ↓
    Hi High (pH 8-9.5) -0.26 -6.05 -91.53 1 9 -2 135 390.373 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 2.14 1.62 -8.99 0 8 0 111 327.296 3 ↓

    Parameters Provided:

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