Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7071733

Structure

InChI Key OWXIREOFSQQJKK-UHFFFAOYSA-N
Smiles Nc1ccccc1SCSc1c(NCNc2c(SCSc3c(N)cccc3)cccc2)cccc1
InChI
InChI=1S/C27H28N4S4/c28-20-9-1-5-13-24(20)32-18-34-26-15-7-3-11-22(26)30-17-31-23-12-4-8-16-27(23)35-19-33-25-14-6-2-10-21(25)29/h1-16,30-31H,17-19,28-29H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28N4S4
Molecular Weight 536.12
AlogP 8.02
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 76.1
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 68758-72-5
NORMAN SUSDAT
PubChem 111566
ChemSpider 100092.0