UCSF

ZINC22042153

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 31 Yes

Popular Name: 1-Piperazineethanol, 4-(o-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-; BRN 0595259; LS-112139; Theophylline, 7-(3-(4-(o-chlorobenzyl)-1-piperazinyl)-2-hydroxypropyl)- 1-Piperazineethanol, 4-(o-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) 1.37 5.86 -15.99 1 9 0 89 446.939 6 ↓
Mid Mid (pH 6-8) 1.37 8.16 -43.5 2 9 1 90 447.947 6 ↓
Mid Mid (pH 6-8) 1.37 8.18 -51.19 2 9 1 90 447.947 6 ↓

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