UCSF

ZINC20367002

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2008 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 12.4 -19.3 0 8 0 141 455.47 6 ↓
Hi High (pH 8-9.5) 3.08 12.49 -39.92 0 8 -1 147 454.462 5 ↓
Hi High (pH 8-9.5) 4.37 12.4 -42.34 0 8 -1 147 454.462 6 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 211 - 213 KeyOrganics

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