UCSF

ZINC12954420

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 23rd, 2008 13 Yes

Popular Name: 4-Oxo-4-tolylbutanenitrile 4-Oxo-4-tolylbutanenitrile

Find On: PubMed — Wikipedia — Google

CAS Number: 55234-57-6

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) 1.64 6.92 -8.52 0 2 0 41 173.215 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 66 - 67 KeyOrganics
PUBCHEM_PATENT_ID US3992410 IBM Patent Data

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