Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20200621

Structure

InChI Key WFJPRCMYUOOTNS-UHFFFAOYSA-N
Smiles S=C=Nc1ccccn1
InChI
InChI=1S/C6H4N2S/c9-5-8-6-3-1-2-4-7-6/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4N2S1
Molecular Weight 136.01
AlogP 1.82
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 25.25
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 52648-45-0
NORMAN SUSDAT
PubChem 99236
ChemSpider 89653.0