UCSF

ZINC04277653

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2005 10 No

Popular Name: 2,5-Dimethylcyclohexane-1,3-dione 2,5-Dimethylcyclohexane-1,3-dione

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CAS Numbers: 61621-47-4 , [61621-47-4]

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) 1.36 4.15 -37.74 0 2 -1 40 139.174 0 ↓
Ref Reference (pH 7) 1.36 4.15 -37.73 0 2 -1 40 139.174 0 ↓
Mid Mid (pH 6-8) 0.55 3.2 -9.32 0 2 0 34 140.182 0 ↓
Mid Mid (pH 6-8) 1.36 2.67 -7.97 1 2 0 37 140.182 0 ↓
Mid Mid (pH 6-8) 1.36 2.67 -7.97 1 2 0 37 140.182 0 ↓

Activity (Go SEA)

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