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

Structure

InChI Key JMSTYCQEPRPFBF-UHFFFAOYSA-N
Smiles COC(NC(=O)C=C)C(=O)OC
InChI
InChI=1S/C7H11NO4/c1-4-5(9)8-6(11-2)7(10)12-3/h4,6H,1H2,2-3H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N1O4
Molecular Weight 173.07
AlogP 0.27
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 68.12
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 77402-03-0
NORMAN SUSDAT
PubChem 156893
ChemSpider 138109.0