Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AW22497UL9
EPA CompTox DTXSID40205077

Structure

InChI Key GCAWNTQAMNBDAY-UHFFFAOYSA-N
Smiles CNc1ccc(O)c2c1C(=O)c1c(NC)ccc(O)c1C2=O
InChI
InChI=1S/C16H14N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)12-8(18-2)4-6-10(20)14(12)16(13)22/h3-6,17-20H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N2O4
Molecular Weight 298.1
AlogP 1.96
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 98.66
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 56524-76-6
NORMAN SUSDAT
FDA SRS AW22497UL9
PubChem 91903
ChemSpider 82983.0