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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

4963516
4963516

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Popular Name: 4-Aza-tricyclo[5.2.1.0 2,6 ]decane 4-Aza-tricyclo[5.2.1.0 2,6 ]decane

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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) 1.98 4.35 -38.4 2 1 1 17 138.234 0 ↓

Analogs

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Popular Name: 5-bromo-N-(2,2-dimethoxyethyl)pyridin-2-amine 5-bromo-N-(2,2-dimethoxyethyl)py…

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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) 1.82 2.82 -5.72 1 4 0 43 261.119 5 ↓

Analogs

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Popular Name: 5-Chloro-3-methylisothiazole 5-Chloro-3-methylisothiazole

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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) 2.09 3.21 -2.92 0 1 0 13 133.603 0 ↓

Analogs

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Popular Name: 5-Bromo-3-methylisothiazole 5-Bromo-3-methylisothiazole

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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) 2.22 3.32 -3.02 0 1 0 13 178.054 0 ↓

Analogs

34346570
34346570

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Popular Name: 3-Methylisothiazolo[5,4-b]pyridine 3-Methylisothiazolo[5,4-b]pyridine

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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) 1.69 3.23 -10.16 0 2 0 26 150.206 0 ↓

Analogs

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Popular Name: 3H-Imidazo[4,5-c]pyridine 3H-Imidazo[4,5-c]pyridine

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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) 0.33 2.86 -38.35 2 3 1 43 120.135 0 ↓
Mid Mid (pH 6-8) 0.33 2.38 -10.6 1 3 0 42 119.127 0 ↓
Mid Mid (pH 6-8) 0.33 1.91 -33.82 0 3 -1 40 118.119 0 ↓

Analogs

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Popular Name: 2-Methylsulfanylmethylsulfanyl-nicotinic acid 2-Methylsulfanylmethylsulfanyl-n…

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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 4.92 -48.87 0 3 -1 53 214.291 4 ↓

Analogs

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Popular Name: 1-Bromo-3-(2-fluoro-ethoxy)-benzene 1-Bromo-3-(2-fluoro-ethoxy)-benzene

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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) 3.08 5.48 -4.81 0 1 0 9 219.053 3 ↓

Analogs

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Popular Name: 5-Bromo-spiro[indan-2,2'-(1,3-oxathiolane)] 5-Bromo-spiro[indan-2,2'-(1,3-ox…

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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) 3.37 7 -4.84 0 1 0 9 271.179 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromo-spiro[indan-2,2'-(1,3-oxathiolane)] 5-Bromo-spiro[indan-2,2'-(1,3-ox…

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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) 3.37 6.99 -4.5 0 1 0 9 271.179 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromo-spiro[indan-2,2'-(1,3-oxathiane)] 5-Bromo-spiro[indan-2,2'-(1,3-ox…

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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) 3.64 7.6 -4.87 0 1 0 9 285.206 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromo-spiro[indan-2,2'-(1,3-oxathiane)] 5-Bromo-spiro[indan-2,2'-(1,3-ox…

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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) 3.64 7.57 -5.12 0 1 0 9 285.206 0 ↓

Analogs

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Popular Name: 8-Oxo-6,10-dithia-spiro[4.5]decane-7-carboxylic acid methyl ester 8-Oxo-6,10-dithia-spiro[4.5]deca…

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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) 1.70 6.6 -9.59 0 3 0 43 246.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-Oxo-6,10-dithia-spiro[4.5]decane-7-carboxylic acid methyl ester 8-Oxo-6,10-dithia-spiro[4.5]deca…

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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) 1.70 6.61 -9.45 0 3 0 43 246.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Amino-4H,7H-[1,3]dithiino[5,4-d]pyrimidin-8-one 6-Amino-4H,7H-[1,3]dithiino[5,4-…

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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) 0.43 2.73 -11.65 3 4 0 72 201.276 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Phenyl-3,5,8-trioxa-bicyclo[5.1.0]octane 4-Phenyl-3,5,8-trioxa-bicyclo[5.…

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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) 1.53 4.35 -5.6 0 3 0 31 192.214 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Phenyl-3,5,8-trioxa-bicyclo[5.1.0]octane 4-Phenyl-3,5,8-trioxa-bicyclo[5.…

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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) 1.53 3.41 -4.76 0 3 0 31 192.214 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Phenyl-3,5,8-trioxa-bicyclo[5.1.0]octane 4-Phenyl-3,5,8-trioxa-bicyclo[5.…

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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) 1.53 4.04 -5.58 0 3 0 31 192.214 1 ↓

Analogs

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Popular Name: (Furan-2-ylmethanesulfinyl)-acetic acid methyl ester (Furan-2-ylmethanesulfinyl)-acet…

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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) 0.03 2.9 -17.56 0 4 0 57 202.231 5 ↓

Analogs

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Popular Name: (Furan-2-ylmethanesulfinyl)-acetic acid methyl ester (Furan-2-ylmethanesulfinyl)-acet…

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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) 0.03 2.9 -19.9 0 4 0 57 202.231 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Bromo-2-pyridin-3-yl-pent-4-enenitrile 4-Bromo-2-pyridin-3-yl-pent-4-en…

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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) 1.84 6.06 -11.15 0 2 0 37 237.1 3 ↓
Lo Low (pH 4.5-6) 1.84 6.35 -42.59 1 2 1 38 238.108 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Bromo-2-pyridin-3-yl-pent-4-enenitrile 4-Bromo-2-pyridin-3-yl-pent-4-en…

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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) 1.84 6.13 -7.45 0 2 0 37 237.1 3 ↓
Lo Low (pH 4.5-6) 1.84 6.43 -39.68 1 2 1 38 238.108 3 ↓

Analogs

34588666
34588666
34588668
34588668

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Popular Name: 2-Morpholinocyclobutanone hydrochloride 2-Morpholinocyclobutanone hydroc…

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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) -0.25 1.11 -6.8 0 3 0 30 155.197 1 ↓

Analogs

34588666
34588666
34588668
34588668

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Popular Name: 2-Morpholinocyclobutanone hydrochloride 2-Morpholinocyclobutanone hydroc…

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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) -0.25 1.11 -6.8 0 3 0 30 155.197 1 ↓

Analogs

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Popular Name: 2-(2-Bromo-allyl)-malononitrile 2-(2-Bromo-allyl)-malononitrile

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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) 1.63 4.73 -7.47 0 2 0 48 185.024 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Bromo-2-phenyl-pent-4-enenitrile 4-Bromo-2-phenyl-pent-4-enenitrile

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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) 3.55 7.87 -8.11 0 1 0 24 236.112 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Bromo-2-phenyl-pent-4-enenitrile 4-Bromo-2-phenyl-pent-4-enenitrile

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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) 3.55 7.94 -4.98 0 1 0 24 236.112 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromo-2-(2,2,3,3,3-pentafluoropropoxy)pyridine 5-Bromo-2-(2,2,3,3,3-pentafluoro…

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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) 3.64 4.26 -3.1 0 2 0 22 306.028 4 ↓
Lo Low (pH 4.5-6) 3.64 4.97 -36.6 1 2 1 23 307.036 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Bromo-5-chloro-N-(2-methoxyethyl)pyridin-2-amine 3-Bromo-5-chloro-N-(2-methoxyeth…

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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) 2.47 3.77 -3.4 1 3 0 34 265.538 4 ↓

Analogs

21794037
21794037
21813597
21813597
21813881
21813881
21813882
21813882
21814780
21814780

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Popular Name: 5-bromo-N-hexylpyridin-2-amine 5-bromo-N-hexylpyridin-2-amine

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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) 4.32 6.88 -3.09 1 2 0 25 257.175 6 ↓

Analogs

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Popular Name: (2R)-2-[(Ethoxycarbonyl)methyl]-4-methylpentanoicacid (2R)-2-[(Ethoxycarbonyl)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) 1.78 6.57 -52.77 0 4 -1 66 201.242 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Chloro-6-hydrazino-4,5-diazatricyclo[6.2.2.2,7]dodeca-2(7),3,5-triene 3-Chloro-6-hydrazino-4,5-diazatr…

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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) 1.39 3.99 -8.53 3 4 0 64 224.695 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 2-(5-bromopyrimidin-2-yl)-2-cyanoacetate Ethyl 2-(5-bromopyrimidin-2-yl)-…

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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) 0.43 4.9 -8.27 0 5 0 76 270.086 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 2-(5-bromopyrimidin-2-yl)-2-cyanoacetate Ethyl 2-(5-bromopyrimidin-2-yl)-…

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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) 0.43 4.89 -8.28 0 5 0 76 270.086 4 ↓

Analogs

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Popular Name: 5-bromo-2-methyl-1,3-benzoxazole 5-bromo-2-methyl-1,3-benzoxazole

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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) 2.74 2.77 -6.34 0 2 0 26 212.046 0 ↓

Analogs

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Popular Name: 2-Acetyl-3-bromo-benzothiophene 2-Acetyl-3-bromo-benzothiophene

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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) 3.78 7.02 -7.03 0 1 0 17 255.136 1 ↓

Analogs

39121659
39121659

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Amino-6-fluoro-benzo[b]thiophene-2-carboxylic acid methyl ester 3-Amino-6-fluoro-benzo[b]thiophe…

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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) 2.53 4.75 -6.98 2 3 0 52 225.244 2 ↓

Analogs

39241410
39241410

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Methoxy-benzo[b]thiophene-2-carboxylic acid methyl ester 4-Methoxy-benzo[b]thiophene-2-ca…

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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) 2.98 5.97 -8.96 0 3 0 36 222.265 3 ↓

Analogs

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Popular Name: 2,3-Cyclohexenopyridine-N-oxide 2,3-Cyclohexenopyridine-N-oxide

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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) -2.31 6.96 -25.77 0 1 1 4 148.229 0 ↓

Analogs

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Popular Name: 3-(Tetrazol-1-yl)-quinoline 3-(Tetrazol-1-yl)-quinoline

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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) 1.57 3.31 -46.77 0 5 -1 66 196.193 1 ↓
Lo Low (pH 4.5-6) 1.57 3.72 -36.48 1 5 0 67 197.201 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1-Benzothien-3-ylmethyl)-2H-tetraazole 5-(1-Benzothien-3-ylmethyl)-2H-t…

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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) 2.21 4.86 -39.2 0 4 -1 53 215.261 2 ↓
Lo Low (pH 4.5-6) 2.21 5 -12.49 1 4 0 54 216.269 2 ↓

Analogs

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Popular Name: 7-Bromo-3,4-dihydro[b]thepin-5-one 7-Bromo-3,4-dihydro[b]thepin-5-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) 3.03 7.04 -6.44 0 1 0 17 257.152 0 ↓

Analogs

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Popular Name: 1-Benzyl-4-(2-methoxy-benzenesulfonyl)-piperazine hydrochloride 1-Benzyl-4-(2-methoxy-benzenesul…

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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) 2.55 5.48 -11 0 5 0 50 346.452 5 ↓

Analogs

4227303
4227303

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Popular Name: 11-Acetyl-3,9-dioxa-benzo[1,2]cyclononene 11-Acetyl-3,9-dioxa-benzo[1,2]cy…

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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) 2.39 6.14 -9.79 0 3 0 36 220.268 1 ↓

Analogs

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Popular Name: 2-Ethenylthio-pyrimidine 2-Ethenylthio-pyrimidine

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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) 1.57 3.71 -6.85 0 2 0 26 138.195 2 ↓

Analogs

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Popular Name: 4,5-Dihydrospiro(furan-3(2H),2'(3'H)-thieno[2,3-b]pyridine)-2,3'-dione 4,5-Dihydrospiro(furan-3(2H),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) -0.12 4.32 -12.8 0 4 0 56 221.237 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-Dihydrospiro(furan-3(2H),2'(3'H)-thieno[2,3-b]pyridine)-2,3'-dione 4,5-Dihydrospiro(furan-3(2H),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) -0.12 4.33 -13.16 0 4 0 56 221.237 0 ↓

Analogs

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Popular Name: octahydro-2H-benzimidazole-2-thione octahydro-2H-benzimidazole-2-thione

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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) 1.54 2.46 -10.93 2 2 0 24 156.254 0 ↓
Mid Mid (pH 6-8) 1.58 2.07 -24.67 2 2 1 26 157.262 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Octahydro-2H-benzimidazole-2-thione Octahydro-2H-benzimidazole-2-thione

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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) 1.58 2.35 -9.02 2 2 0 26 156.254 0 ↓
Mid Mid (pH 6-8) 1.58 2.09 -24.68 2 2 1 26 157.262 0 ↓

Analogs

32189317
32189317

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Popular Name: 2-Methyl-3H-imidazo[4,5-b]pyridine 2-Methyl-3H-imidazo[4,5-b]pyridine

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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) 0.62 3.21 -13.33 1 3 0 42 133.154 0 ↓
Lo Low (pH 4.5-6) 0.62 3.52 -32.19 2 3 1 43 134.162 0 ↓

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