Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F8YB2EH8TU
EPA CompTox DTXSID9059121

Structure

InChI Key XHANCLXYCNTZMM-UHFFFAOYSA-N
Smiles Cc1nc2c(s1)ccc(C)c2
InChI
InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/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 95-26-1
NORMAN SUSDAT
FDA SRS F8YB2EH8TU
PubChem 7227
ChemSpider 6957.0