Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60181945

Structure

InChI Key UTGAVWVWCKHFRU-UHFFFAOYSA-N
Smiles COC(=O)c1cc(C(=O)OC)c(C)nc1C
InChI
InChI=1S/C11H13NO4/c1-6-8(10(13)15-3)5-9(7(2)12-6)11(14)16-4/h5H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O4
Molecular Weight 223.08
AlogP 1.27
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 65.49
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 27525-74-2
NORMAN SUSDAT
PubChem 854175
ChemSpider 746546.0