Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30192725

Structure

InChI Key IQMSCTLQIWAFDD-UHFFFAOYSA-N
Smiles COC(=O)c1c(cc(cc1)N(C)C)C(=O)OC
InChI
InChI=1S/C12H15NO4/c1-13(2)8-5-6-9(11(14)16-3)10(7-8)12(15)17-4/h5-7H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N1O4
Molecular Weight 237.1
AlogP 1.33
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 55.84
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 39617-05-5
NORMAN SUSDAT
PubChem 3016098
ChemSpider 2284102.0