UCSF

ZINC22042135

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 32 Yes

Popular Name: 1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-methoxybenzyl)-; BRN 0595373; LS-112325; Theophylline, 7-(2-hydroxy-3-(4-(p-methoxybenzyl)-1-piperazinyl)propyl)- 1-Piperazineethanol, alpha-(1,3-…

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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) 0.80 8.23 -50.09 2 10 1 99 443.528 7 ↓
Mid Mid (pH 6-8) 0.80 5.97 -14.79 1 10 0 98 442.52 7 ↓
Mid Mid (pH 6-8) 0.80 8.2 -52.57 2 10 1 99 443.528 7 ↓

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