Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9P352Z3SQS
EPA CompTox DTXSID6062759

Structure

InChI Key YGOKTRWIJMNYPH-UHFFFAOYSA-N
Smiles CNc1cccc2c1C(=O)c1c(c(NC)ccc1)C2=O
InChI
InChI=1S/C16H14N2O2/c1-17-11-7-3-5-9-13(11)15(19)10-6-4-8-12(18-2)14(10)16(9)20/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 2987-66-8
NORMAN SUSDAT
FDA SRS 9P352Z3SQS
PubChem 76338
ChemSpider 68815.0