Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20172839

Structure

InChI Key UPHLRKZLABBYRK-UHFFFAOYSA-N
Smiles COC(=O)N(C#N)C(=O)OC
InChI
InChI=1S/C5H6N2O4/c1-10-4(8)7(3-6)5(9)11-2/h1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6N2O4
Molecular Weight 158.03
AlogP 0.3
Hydrogen Bond Acceptor 5.0
Polar Surface Area 79.63
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 19245-23-9
NORMAN SUSDAT
PubChem 87979
ChemSpider 79373.0