UCSF

ZINC31562010

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2009 38 Yes

Popular Name: 1-Piperazineethanol, 4-benzyl-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, benzoate (ester); LS-112059; Theophylline, 7-(2-benzoyloxy-3-(4-benzyl-1-piperazinyl)propyl)- 1-Piperazineethanol, 4-benzyl-al…

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Vendors

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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) 3.17 14.65 -47.59 1 10 1 96 517.61 9 ↓
Mid Mid (pH 6-8) 3.17 14.65 -52.68 1 10 1 96 517.61 9 ↓
Mid Mid (pH 6-8) 3.17 12.39 -15.96 0 10 0 95 516.602 9 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )