UCSF

ZINC12410108

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 18 No

Popular Name: 2-(anilinomethylene)-5,5-dimethyl-1,3-cyclohexanedione 2-(anilinomethylene)-5,5-dimethy…

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CAS Numbers: 109535-45-7 , 29974-49-0

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) 2.73 7.45 -42.57 0 3 -1 52 242.298 2 ↓
Ref Reference (pH 7) 2.73 6.45 -37.89 0 3 -1 52 242.298 2 ↓
Mid Mid (pH 6-8) 1.81 7.54 -8.52 1 3 0 46 243.306 2 ↓
Lo Low (pH 4.5-6) 2.73 6.27 -32.53 2 3 1 51 244.314 2 ↓
Lo Low (pH 4.5-6) 2.73 4.87 -12.55 1 3 0 50 243.306 2 ↓
Lo Low (pH 4.5-6) 2.73 5.93 -15.58 1 3 0 50 243.306 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 137 - 138 KeyOrganics
mp 190 - 193 MolMall (formerly Molecular Diversity Preservation International)

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

No pre-computed analogs available. Try a structural similarity search.