Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60891496

Structure

InChI Key RFQDDXWZZVRLKO-UHFFFAOYSA-N
Smiles C1=CC2=CC3=CC=CN=C3C=C2C=C1
InChI
InChI=1S/C13H9N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9N1
Molecular Weight 179.07
AlogP 3.39
Hydrogen Bond Acceptor 1.0
Polar Surface Area 12.89
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 39327-16-7
NORMAN SUSDAT
PubChem 520238
ChemSpider 453790.0