Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30179955

Structure

InChI Key SXFFMFAQNAFSLF-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)C#N
InChI
InChI=1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1
Molecular Weight 131.07
AlogP 2.12
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 25309-65-3
NORMAN SUSDAT
PubChem 91393
ChemSpider 82525.0