Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W6T7PN5F1Z
EPA CompTox DTXSID9062724

Structure

InChI Key JEKCSLMWKCKDCC-UHFFFAOYSA-N
Smiles Cc1nc2ccc(C)cc2s1
InChI
InChI=1S/C9H9NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1S1
Molecular Weight 163.05
AlogP 2.91
Hydrogen Bond Acceptor 2.0
Polar Surface Area 12.89
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2941-71-1
NORMAN SUSDAT
FDA SRS W6T7PN5F1Z
PubChem 76253
ChemSpider 68732.0