UCSF

ZINC32299693

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 26th, 2009 9 No

Popular Name: 3-Methylcyclohexane-1,2-dione 3-Methylcyclohexane-1,2-dione

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CAS Number: 3008-43-3

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) 1.12 2.58 -6 1 2 0 37 126.155 0 ↓
Mid Mid (pH 6-8) 1.05 2.26 -9.71 1 2 0 37 126.155 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 57-59? Alfa-Aesar
Melting_Point 57-59° Alfa-Aesar
Boiling_Point 69-72?/1mm Alfa-Aesar
Boiling_Point 69-72°/1mm Alfa-Aesar

Activity (Go SEA)

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

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