Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SXR7D2V9JP
EPA CompTox DTXSID70179575

Structure

InChI Key OKOZRTTWERNRQS-UHFFFAOYSA-N
Smiles Cc1nc(cs1)c1ccc(cc1)c1ccccc1
InChI
InChI=1S/C16H13NS/c1-12-17-16(11-18-12)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N1S1
Molecular Weight 251.08
AlogP 4.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 12.89
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 24864-19-5
NORMAN SUSDAT
FDA SRS SXR7D2V9JP
PubChem 90635
ChemSpider 81644.0