UCSF

ZINC02579780

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 15 Yes

Popular Name: 3-(3,4-dimethoxyphenyl)-3-oxopropanenitrile 3-(3,4-dimethoxyphenyl)-3-oxopro…

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CAS Numbers: 4640-69-1 , [4640-69-1]

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) 0.56 4.65 -18.74 0 4 0 59 205.213 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 1.390000000000000e+002 - 1.410000000000000e+002 KeyOrganics
melting_point 139 - 141 KeyOrganics
MP 139-141° Matrix Scientific
Purity 95% Fluorochem
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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