Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key UHDOKQRRBNOVNX-UHFFFAOYSA-N
Smiles [H+].[Br-].Cc1ccc(Nc2scc(n2)c3ccc(cc3)c4ccccc4)cc1Cl
InChI
InChI=1S/C22H17ClN2S/c1-15-7-12-19(13-20(15)23)24-22-25-21(14-26-22)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17Cl1N2S1
Molecular Weight 376.08
AlogP 6.6
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 28.15
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 5306-80-9
NORMAN SUSDAT