UCSF

ZINC14015121

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 29 Yes

Popular Name: 1,3-cyclohexanedione, 2-[(2-chloro-4-fluorophenyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-5,5-dimethyl- 1,3-cyclohexanedione, 2-[(2-chlo…

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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) 3.22 11.39 -12.4 0 4 0 68 420.908 3 ↓
Mid Mid (pH 6-8) 4.39 11.66 -104.2 0 4 -2 80 418.892 3 ↓
Mid Mid (pH 6-8) 4.39 10.73 -41.06 1 4 -1 77 419.9 3 ↓
Mid Mid (pH 6-8) 3.80 12.02 -37.99 0 4 -1 74 419.9 3 ↓

Activity (Go SEA)

Rings

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