Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 544MD72T3H
EPA CompTox DTXSID001024201

Structure

InChI Key TXUGZLRUFAAHAO-LFIBNONCSA-N
Smiles CN(C)CCOC(=O)CON=C(/C)c1ccc(Cl)cc1
InChI
InChI=1S/C14H19ClN2O3/c1-11(12-4-6-13(15)7-5-12)16-20-10-14(18)19-9-8-17(2)3/h4-7H,8-10H2,1-3H3/b16-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19Cl1N2O3
Molecular Weight 298.11
AlogP 2.19
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 51.13
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 58832-68-1
NORMAN SUSDAT
FDA SRS 544MD72T3H