Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8052142

Structure

InChI Key DLMYZQZLWRLQNN-UHFFFAOYSA-N
Smiles CCCC(C)C=Nc1ccccc1C(=O)OC
InChI
InChI=1S/C14H19NO2/c1-4-7-11(2)10-15-13-9-6-5-8-12(13)14(16)17-3/h5-6,8-11H,4,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19N1O2
Molecular Weight 233.14
AlogP 3.61
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 38.66
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 50607-64-2
NORMAN SUSDAT
ChemSpider 142752.0