Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10195734

Structure

InChI Key YLEPPBFOGUYOEI-UHFFFAOYSA-N
Smiles Nc1c(N)cc(Sc2ccccc2)cc1
InChI
InChI=1S/C12H12N2S/c13-11-7-6-10(8-12(11)14)15-9-4-2-1-3-5-9/h1-8H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2S1
Molecular Weight 216.07
AlogP 3.0
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 52.04
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 43156-48-5
NORMAN SUSDAT
PubChem 3016417
ChemSpider 2284365.0