Keyword(s): Human Metabolites
Molecule Category Free-form
UNII OWD9JI448N
EPA CompTox DTXSID60238685

Structure

InChI Key BFRVNBMAWXNICS-UHFFFAOYSA-N
Smiles O=C1c2ccccc2C(=O)c3c4Cc5ccccc5Cn4cc13
InChI
InChI=1S/C20H13NO2/c22-19-14-7-3-4-8-15(14)20(23)18-16(19)11-21-10-13-6-2-1-5-12(13)9-17(18)21/h1-8,11H,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13N1O2
Molecular Weight 299.09
AlogP 3.22
Hydrogen Bond Acceptor 3.0
Polar Surface Area 39.07
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 91753-07-0
NORMAN SUSDAT
FDA SRS OWD9JI448N