Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30187833

Structure

InChI Key CMMYGCUEJWTBCG-UHFFFAOYSA-N
Smiles COC(CNC(=O)C=C)OC
InChI
InChI=1S/C7H13NO3/c1-4-6(9)8-5-7(10-2)11-3/h4,7H,1,5H2,2-3H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13N1O3
Molecular Weight 159.09
AlogP 0.75
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 51.05
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 49707-23-5
NORMAN SUSDAT
PubChem 9898899
ChemSpider 8074556.0