Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8JD13PH39Q

Structure

InChI Key GMZAHGCTRHHQKR-UHFFFAOYSA-N
Smiles COc1cc2CCN3CCC(CC3c2cc1OC)c4ccc(Cl)cc4
InChI
InChI=1S/C21H24ClNO2/c1-24-20-12-16-8-10-23-9-7-15(14-3-5-17(22)6-4-14)11-19(23)18(16)13-21(20)25-2/h3-6,12-13,15,19H,7-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24Cl1N1O2
Molecular Weight 357.15
AlogP 4.83
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 21.7
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 15301-89-0
NORMAN SUSDAT
FDA SRS 8JD13PH39Q