UCSF

ZINC01436089

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 13 Yes

Popular Name: Methyl (3-cyanophenyl)acetate Methyl (3-cyanophenyl)acetate

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CAS Numbers: 52798-00-2 , [52798-00-2]

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) 1.71 6.32 -9.55 0 3 0 50 175.187 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Boiling_Point n.d. Squarix

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