Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066764

Structure

InChI Key JJQOKUCYWIGCIN-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(cc1)c1c(nc(o1)C=C)c1c(Cl)cccc1
InChI
InChI=1S/C21H21ClN2O/c1-4-19-23-20(17-9-7-8-10-18(17)22)21(25-19)15-11-13-16(14-12-15)24(5-2)6-3/h4,7-14H,1,5-6H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21Cl1N2O1
Molecular Weight 352.13
AlogP 6.15
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 29.27
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 22159-33-7
NORMAN SUSDAT
PubChem 89611
ChemSpider 80879.0