Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P36Y8LY38Y
EPA CompTox DTXSID80176898

Structure

InChI Key WMGVPDQNPUQRND-UHFFFAOYSA-N
Smiles Cc1ccccc1CC#N
InChI
InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1
Molecular Weight 131.07
AlogP 2.06
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 22364-68-7
NORMAN SUSDAT
FDA SRS P36Y8LY38Y
PubChem 31155
ChemSpider 11409.0