Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30326962

Structure

InChI Key JZLUOCTZACJYNR-UHFFFAOYSA-N
Smiles Nc1ccccc1Sc1ccc(Cl)cc1
InChI
InChI=1S/C12H10ClNS/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10Cl1N1S1
Molecular Weight 235.02
AlogP 4.07
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 26.02
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 37750-29-1
NORMAN SUSDAT
PubChem 361297
ChemSpider 320726.0