Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9478C1670I
EPA CompTox DTXSID80177426

Structure

InChI Key OWISXYQFTOYGRO-UHFFFAOYSA-N
Smiles Cc1c(C)cc(cc1)C#N
InChI
InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1
Molecular Weight 131.07
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 22884-95-3
NORMAN SUSDAT
FDA SRS 9478C1670I
PubChem 89884
ChemSpider 6977.0