Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40204328

Structure

InChI Key JHXYCTMOASWKJJ-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(cc1)c1c(nc(o1)c1ccccc1)c1c(Cl)cccc1
InChI
InChI=1S/C25H23ClN2O/c1-3-28(4-2)20-16-14-18(15-17-20)24-23(21-12-8-9-13-22(21)26)27-25(29-24)19-10-6-5-7-11-19/h5-17H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23Cl1N2O1
Molecular Weight 402.15
AlogP 7.18
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 29.27
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 55766-52-4
NORMAN SUSDAT
PubChem 3016995
ChemSpider 2284824.0