Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90456774

Structure

InChI Key QAVFEJRLIYLUBJ-UHFFFAOYSA-N
Smiles O=C1N(CC2=Nc3ccccc3Cc3ccccc23)C(=O)c2ccccc12
InChI
InChI=1S/C23H16N2O2/c26-22-18-10-4-5-11-19(18)23(27)25(22)14-21-17-9-3-1-7-15(17)13-16-8-2-6-12-20(16)24-21/h1-12H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16N2O2
Molecular Weight 352.12
AlogP 4.01
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 49.74
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 74860-00-7
NORMAN SUSDAT
PubChem 11142718
ChemSpider 9317830.0