Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00215516

Structure

InChI Key CNEXRJOZCQIOAP-UHFFFAOYSA-N
Smiles COC(=O)N1CCc2c(C1)o[nH]c2=O
InChI
InChI=1S/C8H10N2O4/c1-13-8(12)10-3-2-5-6(4-10)14-9-7(5)11/h2-4H2,1H3,(H,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O4
Molecular Weight 198.06
AlogP 0.5
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Polar Surface Area 75.8
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 65202-62-2
NORMAN SUSDAT
PubChem 6455071
ChemSpider 4957352.0