Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5070860

Structure

InChI Key XTFDJRLNMKZPCR-UHFFFAOYSA-N
Smiles CCCCCCC(C=Nc1ccccc1C(=O)OC)=C/c2ccccc2
InChI
InChI=1S/C23H27NO2/c1-3-4-5-7-14-20(17-19-12-8-6-9-13-19)18-24-22-16-11-10-15-21(22)23(25)26-2/h6,8-13,15-18H,3-5,7,14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H27N1O2
Molecular Weight 349.2
AlogP 6.23
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 38.66
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 67924-13-4
NORMAN SUSDAT
PubChem 6437178
ChemSpider 4941757.0