Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F8FMS7O8XG
EPA CompTox DTXSID9022150

Structure

InChI Key KKZMIDYKRKGJHG-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(cc1)C#N
InChI
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O2
Molecular Weight 161.05
AlogP 1.34
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 50.09
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1129-35-7
NORMAN SUSDAT
FDA SRS F8FMS7O8XG
PubChem 70791
ChemSpider 1306.0