Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A1PWS1V11M
EPA CompTox DTXSID50190288

Structure

InChI Key BDSYDRBQHFQOQG-UHFFFAOYSA-N
Smiles S=C=NCc1cccnc1
InChI
InChI=1S/C7H6N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2S1
Molecular Weight 150.03
AlogP 1.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 25.25
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 36810-90-9
NORMAN SUSDAT
FDA SRS A1PWS1V11M
PubChem 2760420
ChemSpider 2041162.0