Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9069394

Structure

InChI Key WBNXSOGPMIRTPK-UHFFFAOYSA-N
Smiles CNc1cccc2c1C(=O)c1c(cccc1NC)C2=O
InChI
InChI=1S/C16H14N2O2/c1-17-11-7-3-5-9-13(11)16(20)14-10(15(9)19)6-4-8-12(14)18-2/h3-8,17-18H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N2O2
Molecular Weight 266.11
AlogP 2.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 58.2
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 60316-43-0
NORMAN SUSDAT
PubChem 108921
ChemSpider 97951.0