UCSF

ZINC04889544

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2006 26 Yes

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

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CAS Number: 139484-14-3

Download: MOL2 SDF SMILES Flexibase

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) 2.35 10.33 -13.86 0 4 0 68 374.502 3 ↓
Mid Mid (pH 6-8) 2.93 10.27 -39.16 0 4 -1 74 373.494 3 ↓
Mid Mid (pH 6-8) 3.51 10.1 -37.77 1 4 -1 77 373.494 3 ↓
Mid Mid (pH 6-8) 3.51 10.18 -116.27 0 4 -2 80 372.486 3 ↓
Mid Mid (pH 6-8) 3.51 8.99 -39.07 1 4 -1 77 373.494 3 ↓
Lo Low (pH 4.5-6) 2.93 10.51 -44.59 0 4 -1 74 373.494 3 ↓

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