Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7065330

Structure

InChI Key SZTAFPBCQLNZQR-UHFFFAOYSA-N
Smiles COc1ccc(C=Nc2ccc(cc2)C#N)cc1
InChI
InChI=1S/C15H12N2O/c1-18-15-8-4-13(5-9-15)11-17-14-6-2-12(10-16)3-7-14/h2-9,11H,1H3/b17-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12N2O1
Molecular Weight 236.09
AlogP 3.32
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 45.38
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 13036-19-6
NORMAN SUSDAT
PubChem 114608
ChemSpider 102647.0