Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FK3B32KF2J
EPA CompTox DTXSID90225942

Structure

InChI Key LPCWDVLDJVZIHA-UHFFFAOYSA-N
Smiles N#CCc1ccc2ccccc2c1
InChI
InChI=1S/C12H9N/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-6,9H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9N1
Molecular Weight 167.07
AlogP 2.91
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 7498-57-9
NORMAN SUSDAT
FDA SRS FK3B32KF2J
PubChem 82008
ChemSpider 8277.0