Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80233551

Structure

InChI Key SVFPILGVWYPIDO-UHFFFAOYSA-N
Smiles COc1c(N)c2c(c(NC(=O)C)c1)C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C17H14N2O4/c1-8(20)19-11-7-12(23-2)15(18)14-13(11)16(21)9-5-3-4-6-10(9)17(14)22/h3-7H,18H2,1-2H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N2O4
Molecular Weight 310.1
AlogP 2.66
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 101.98
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 84560-04-3
NORMAN SUSDAT
PubChem 3019962
ChemSpider 2286989.0