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

Structure

InChI Key YJOJMHVTEACTIC-UHFFFAOYSA-N
Smiles COC(=O)C(O)NC(=O)C=C
InChI
InChI=1S/C6H9NO4/c1-3-4(8)7-5(9)6(10)11-2/h3,5,9H,1H2,2H3,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N1O4
Molecular Weight 159.05
AlogP -0.38
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 79.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 77402-05-2
NORMAN SUSDAT
PubChem 157058
ChemSpider 138238.0