Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70350105

Structure

InChI Key GWDNDNTTXIIXRS-UHFFFAOYSA-N
Smiles Nc1nc(cs1)-c1ccc2ccccc2c1
InChI
InChI=1S/C13H10N2S/c14-13-15-12(8-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H2,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10N2S1
Molecular Weight 226.06
AlogP 3.38
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 39.64
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 21331-43-1
NORMAN SUSDAT
PubChem 673702
ChemSpider 586588.0