Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KQY333M0BE
EPA CompTox DTXSID7058204

Structure

InChI Key AGKSTYPVMZODRV-UHFFFAOYSA-N
Smiles Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1
InChI
InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13Cl3N4S1
Molecular Weight 409.99
AlogP 5.9
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 43.07
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 86598-92-7
NORMAN SUSDAT
FDA SRS KQY333M0BE
PubChem 93483
ChemSpider 84387.0