Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40867331

Structure

InChI Key JOJBHOQXBDBUST-UHFFFAOYSA-N
Smiles CCCCCCCCCC(C)C=Nc1ccccc1C(=O)OC
InChI
InChI=1S/C20H31NO2/c1-4-5-6-7-8-9-10-13-17(2)16-21-19-15-12-11-14-18(19)20(22)23-3/h11-12,14-17H,4-10,13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H31N1O2
Molecular Weight 317.24
AlogP 5.95
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 38.66
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 67800-80-0
NORMAN SUSDAT
ChemSpider 96118.0