Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00234449

Structure

InChI Key LAQPYTPYLZTORG-UHFFFAOYSA-N
Smiles CCc1cccnc1c1ccccc1
InChI
InChI=1S/C13H13N/c1-2-11-9-6-10-14-13(11)12-7-4-3-5-8-12/h3-10H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N1
Molecular Weight 183.1
AlogP 3.31
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.89
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 85237-70-3
NORMAN SUSDAT
PubChem 3020572
ChemSpider 2287426.0