Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 482Y0NQC01
EPA CompTox DTXSID4058025

Structure

InChI Key WLPCAERCXQSYLQ-UHFFFAOYSA-N
Smiles Clc1nsc(C(=O)Nc2ccccc2C#N)c1Cl
InChI
InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H5Cl2N3O1S1
Molecular Weight 296.95
AlogP 3.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 69.27
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 224049-04-1
NORMAN SUSDAT
FDA SRS 482Y0NQC01
PubChem 9796266
ChemSpider 7972032.0