Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K4WW55HN82
EPA CompTox DTXSID90191173

Structure

InChI Key XZKLXPPYISZJCV-UHFFFAOYSA-N
Smiles C(n1ccnc1c1ccccc1)c1ccccc1
InChI
InChI=1S/C16H14N2/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15/h1-12H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N2
Molecular Weight 234.12
AlogP 3.6
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 17.82
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 37734-89-7
NORMAN SUSDAT
FDA SRS K4WW55HN82
PubChem 3015939
ChemSpider 2283976.0