Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60198114

Structure

InChI Key DFOHHQRGDOQMKG-UHFFFAOYSA-N
Smiles CSc1nccc(Cl)n1
InChI
InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5Cl1N2S1
Molecular Weight 159.99
AlogP 1.85
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 25.78
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 49844-90-8
NORMAN SUSDAT
PubChem 97113
ChemSpider 87661.0