UCSF

ZINC05781816

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2006 20 Yes

Popular Name: 2H-1-Benzopyran-2-one, 3-(3,4-dimethylphenyl)-4-hydroxy-; 3-(3,4-Dimethylphenyl)-4-hydroxy-2H-1-benzopyran-2-one; 3-(3,4-Dimethylphenyl)-4-hydroxycoumarin; BRN 1289625; Coumarin, 3-(3,4-dimethylphenyl)-4-hydroxy-; LS-55197 2H-1-Benzopyran-2-one, 3-(3,4-di…

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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) 4.27 8.99 -50.64 0 3 -1 53 265.288 1 ↓
Mid Mid (pH 6-8) 4.27 8.35 -16.71 1 3 0 50 266.296 1 ↓
Mid Mid (pH 6-8) 4.27 7.96 -14.32 1 3 0 50 266.296 1 ↓

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