Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20169820

Structure

InChI Key FKDYIXOYTANTSV-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1)C(=O)OC)C
InChI
InChI=1S/C11H15NO4/c1-6-8(10(13)15-3)5-9(7(2)12-6)11(14)16-4/h12H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O4
Molecular Weight 225.1
AlogP 0.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 64.63
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 17438-14-1
NORMAN SUSDAT
PubChem 87116
ChemSpider 78583.0