Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80993244

Structure

InChI Key XQMIYDPLOZBCMD-UHFFFAOYSA-N
Smiles N#CC=1C=CC=CC1SC2=CC=C(Cl)C=C2
InChI
InChI=1/C13H8ClNS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8ClNS
Molecular Weight 245.01
AlogP 4.36
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 72433-38-6
NORMAN SUSDAT
PubChem 3018342