UCSF

ZINC04001950

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 14 No

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

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CAS Number: 13148-87-3

Other Names:

MFCD00793015

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) 0.98 3.48 -15.1 1 3 0 54 196.246 2 ↓
Mid Mid (pH 6-8) 0.98 6.35 -44.38 0 3 -1 57 195.238 2 ↓
Mid Mid (pH 6-8) 0.40 6.28 -18.05 0 3 0 51 196.246 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 115 - 122 KeyOrganics

Activity (Go SEA)

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