Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068136

Structure

InChI Key UHJMECPUUCQFRL-UHFFFAOYSA-N
Smiles CCOC(=O)CNc1c(CC)cccc1CC
InChI
InChI=1S/C14H21NO2/c1-4-11-8-7-9-12(5-2)14(11)15-10-13(16)17-6-3/h7-9,15H,4-6,10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N1O2
Molecular Weight 235.16
AlogP 2.79
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 38.33
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 38727-56-9
NORMAN SUSDAT
PubChem 170107
ChemSpider 148748.0