Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P8SND49KYK
EPA CompTox DTXSID60143346

Structure

InChI Key ISUXMAHVLFRZQU-UHFFFAOYSA-N
Smiles CSc1nc(N)cc(Cl)n1
InChI
InChI=1S/C5H6ClN3S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6Cl1N3S1
Molecular Weight 175.0
AlogP 1.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 52.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1005-38-5
NORMAN SUSDAT
FDA SRS P8SND49KYK
PubChem 70496
ChemSpider 63669.0