UCSF

ZINC33934129

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 1st, 2009 32 No

Popular Name: (3aS,4S,6R,6aR)-4-(5-bromo-2-hydroxy-phenyl)-6-(carboxymethyl)-2-(o-tolyl)-1,3-dioxo-3a,4,5,6a-tetra (3aS,4S,6R,6aR)-4-(5-bromo-2-hyd…

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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) 0.48 9.95 -71.95 3 9 -1 154 502.297 5 ↓
Hi High (pH 8-9.5) 0.48 9.4 -106.64 2 9 -2 157 501.289 5 ↓
Hi High (pH 8-9.5) 0.48 8.23 -127.14 2 9 -2 150 501.289 5 ↓
Mid Mid (pH 6-8) 0.48 7.94 -34.36 4 9 0 152 503.305 5 ↓
Lo Low (pH 4.5-6) 0.48 6.87 -39.61 4 9 0 152 503.305 5 ↓

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