Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8LQZ8N5BSL
EPA CompTox DTXSID5060724

Structure

InChI Key AGHYMXKKEXDUTA-UHFFFAOYSA-N
Smiles Cc1ccc(Nc2ccccc2)cc1
InChI
InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N1
Molecular Weight 183.1
AlogP 3.74
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.03
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 620-84-8
NORMAN SUSDAT
FDA SRS 8LQZ8N5BSL
PubChem 12109
ChemSpider 11612.0