Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6DTQ2MGV34

Structure

InChI Key FCXKKBQJIUTOHH-WOJGMQOQSA-N
Smiles Clc1ccc2Sc3ccccc3C(=CC4CN5CCC4CC5)/c2c1
InChI
InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20Cl1N1S1
Molecular Weight 353.1
AlogP 5.58
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 3.24
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 36471-39-3
NORMAN SUSDAT
FDA SRS 6DTQ2MGV34