UCSF

ZINC22042142

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Substance Information

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

Popular Name: 1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-phenethyl-; BRN 0593338; LS-112327; Theophylline, 7-(2-hydroxy-3-(4-phenethyl-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) 1.14 9.67 -50.54 2 9 1 90 427.529 7 ↓
Mid Mid (pH 6-8) 1.14 9.73 -52.13 2 9 1 90 427.529 7 ↓
Mid Mid (pH 6-8) 1.14 7.42 -13.87 1 9 0 89 426.521 7 ↓

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