Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SD6YHN2NDF
EPA CompTox DTXSID30231300

Structure

InChI Key WTWHLMRXPNOZQX-UHFFFAOYSA-N
Smiles CN(C)C(=O)Oc1cc(cc(OC(=O)N(C)C)c1)C(=O)C
InChI
InChI=1S/C14H18N2O5/c1-9(17)10-6-11(20-13(18)15(2)3)8-12(7-10)21-14(19)16(4)5/h6-8H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N2O5
Molecular Weight 294.12
AlogP 2.01
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 76.15
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 81732-48-1
NORMAN SUSDAT
FDA SRS SD6YHN2NDF
PubChem 11011847
ChemSpider 9187033.0