Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3G2A77460J
EPA CompTox DTXSID4036647

Structure

InChI Key WITXFYCLPDFRNM-UHFFFAOYSA-N
Smiles O=C1N(Cc2ccccc2)C(=O)c2c1cccc2
InChI
InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11N1O2
Molecular Weight 237.08
AlogP 2.48
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 37.38
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 2142-01-0
NORMAN SUSDAT
FDA SRS 3G2A77460J
PubChem 75059
ChemSpider 67611.0