UCSF

ZINC19280260

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 29th, 2008 11 Yes

Popular Name: 3-(Cyanomethyl)benzonitrile 3-(Cyanomethyl)benzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16532-78-8 , [16532-78-8]

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) 1.63 6.04 -11.92 0 2 0 48 142.161 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 78 - 80 Enamine Building Blocks
MP 78...80 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Boiling_Point n.d. Squarix
PUBCHEM_PATENT_ID US4369322 IBM Patent Data

Activity (Go SEA)

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

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