UCSF

ZINC38187437

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2010 34 Yes

Popular Name: dimethyl 5,5-dicyano-4-(4-cyanophenyl)-2-hydroxy-6-(4-methylphenyl)-1-cyclohexene-1,3-dicarboxylate dimethyl 5,5-dicyano-4-(4-cyanop…

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CAS Number: 1217712-92-9

Other Names:

MFCD04125296

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) 3.79 13.08 -14.1 0 8 0 141 455.47 6 ↓
Hi High (pH 8-9.5) 3.66 11.87 -107.57 0 8 -2 153 453.454 5 ↓
Hi High (pH 8-9.5) 3.08 12.56 -42.96 0 8 -1 147 454.462 5 ↓
Hi High (pH 8-9.5) 4.37 12.64 -42.56 0 8 -1 147 454.462 6 ↓
Hi High (pH 8-9.5) 3.08 11.98 -23.25 0 8 0 147 454.462 5 ↓
Hi High (pH 8-9.5) 4.37 12.63 -43.08 0 8 -1 147 454.462 6 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 211 - 213 KeyOrganics

Activity (Go SEA)

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

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