UCSF

ZINC33931450

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 1st, 2009 33 No

Popular Name: (3aS,4S,6S,6aR)-6-(carboxymethyl)-4-(2-hydroxyphenyl)-2-(3-nitrophenyl)-1,3-dioxo-3a,4,5,6a-tetrahyd (3aS,4S,6S,6aR)-6-(carboxymethyl…

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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) -0.77 9.7 -76.09 3 12 -1 200 454.371 6 ↓
Hi High (pH 8-9.5) -0.77 8.61 -109.93 2 12 -2 203 453.363 6 ↓
Hi High (pH 8-9.5) -0.77 9.4 -126.25 2 12 -2 196 453.363 6 ↓
Mid Mid (pH 6-8) -0.77 7.71 -50.2 4 12 0 197 455.379 6 ↓
Lo Low (pH 4.5-6) -0.77 5.82 -42.2 4 12 0 197 455.379 6 ↓

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