Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90242058

Structure

InChI Key MGARLISKINLYPI-UHFFFAOYSA-N
Smiles COC(CNC(=O)C(C)=C)OC
InChI
InChI=1S/C8H15NO3/c1-6(2)8(10)9-5-7(11-3)12-4/h7H,1,5H2,2-4H3,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N1O3
Molecular Weight 173.11
AlogP 1.14
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 51.05
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 95984-11-5
NORMAN SUSDAT
PubChem 3024509
ChemSpider 2290414.0