Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40240241

Structure

InChI Key LEOYBBISWJJHQM-UHFFFAOYSA-N
Smiles CCCc1ncc(nc1)c1ccccc1
InChI
InChI=1S/C13H14N2/c1-2-6-12-9-15-13(10-14-12)11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2
Molecular Weight 198.12
AlogP 3.1
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 25.78
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 94021-40-6
NORMAN SUSDAT
PubChem 3023272
ChemSpider 2289528.0