Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1072630

Structure

InChI Key KRMRLVKJOSLHQF-NBVRZTHBSA-N
Smiles CCCCCCCCC=Nc1ccccc1C(=O)OC
InChI
InChI=1S/C17H25NO2/c1-3-4-5-6-7-8-11-14-18-16-13-10-9-12-15(16)17(19)20-2/h9-10,12-14H,3-8,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25N1O2
Molecular Weight 275.19
AlogP 4.93
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 38.66
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 72894-12-3
NORMAN SUSDAT
ChemSpider 145619.0