UCSF

ZINC22042105

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 33 Yes

Popular Name: 1-Piperazineethanol, 4-benzyl-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, acetate (ester); BRN 0597336; LS-112058; Theophylline, 7-(2-acetoxy-3-(4-benzyl-1-piperazinyl)propyl)- 1-Piperazineethanol, 4-benzyl-al…

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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) 1.44 12.77 -53.58 1 10 1 96 455.539 8 ↓
Mid Mid (pH 6-8) 1.44 10.52 -14.01 0 10 0 95 454.531 8 ↓
Mid Mid (pH 6-8) 1.44 12.4 -55.83 1 10 1 96 455.539 8 ↓

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