UCSF

ZINC22042092

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 34 Yes

Popular Name: 1-Piperazineethanol, 4-(p-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, acetate (ester); BRN 0598468; LS-112141; Theophylline, 7-(2-acetoxy-3-(4-(p-chlorobenzyl)-1-piperazinyl)propyl)- 1-Piperazineethanol, 4-(p-chloro…

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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) 2.12 12.15 -52.4 1 10 1 96 489.984 8 ↓
Mid Mid (pH 6-8) 2.12 9.9 -16.33 0 10 0 95 488.976 8 ↓
Mid Mid (pH 6-8) 2.12 12.15 -53.39 1 10 1 96 489.984 8 ↓

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