Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50165517

Structure

InChI Key HRRHGLKNOJHIGY-UHFFFAOYSA-N
Smiles CCOC(=O)c1cnc(N)[nH]c1=O
InChI
InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N3O3
Molecular Weight 183.06
AlogP -0.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 99.06
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 15400-53-0
NORMAN SUSDAT
PubChem 84894
ChemSpider 76584.0