Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071616

Structure

InChI Key YQIWYASBSBXASC-UHFFFAOYSA-N
Smiles CCCCCC(C=Nc1ccccc1C(=O)OC)=C/c2ccccc2
InChI
InChI=1S/C22H25NO2/c1-3-4-6-13-19(16-18-11-7-5-8-12-18)17-23-21-15-10-9-14-20(21)22(24)25-2/h5,7-12,14-17H,3-4,6,13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25N1O2
Molecular Weight 335.19
AlogP 5.84
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 38.66
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 68527-78-6
NORMAN SUSDAT
PubChem 6435059
ChemSpider 4939866.0