Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40240327

Structure

InChI Key WKRKXDRSJVDMGO-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(cccc1)N(CC)CC
InChI
InChI=1S/C13H19NO2/c1-4-14(5-2)12-10-8-7-9-11(12)13(15)16-6-3/h7-10H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N1O2
Molecular Weight 221.14
AlogP 2.71
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 29.54
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 94023-76-4
NORMAN SUSDAT
PubChem 3023352
ChemSpider 2289587.0