Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 46E636572H
EPA CompTox DTXSID6044852

Structure

InChI Key OGNCVVRIKNGJHQ-UHFFFAOYSA-N
Smiles C(Cc1ccncc1)Cc1ccncc1
InChI
InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2
Molecular Weight 198.12
AlogP 2.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 25.78
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 17252-51-6
NORMAN SUSDAT
FDA SRS 46E636572H
PubChem 87019
ChemSpider 77230.0