Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 11D9715VB7
EPA CompTox DTXSID3061057

Structure

InChI Key MERLDGDYUMSLAY-UHFFFAOYSA-N
Smiles Nc1ccc(SSc2ccc(N)cc2)cc1
InChI
InChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2S2
Molecular Weight 248.04
AlogP 3.65
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 52.04
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 722-27-0
NORMAN SUSDAT
FDA SRS 11D9715VB7
PubChem 12875
ChemSpider 12344.0