Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8068703

Structure

InChI Key CPQZFVALGRYOJM-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(cc1)N=Nc1nccs1
InChI
InChI=1S/C13H16N4S/c1-3-17(4-2)12-7-5-11(6-8-12)15-16-13-14-9-10-18-13/h5-10H,3-4H2,1-2H3/b16-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16N4S1
Molecular Weight 260.11
AlogP 4.4
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 40.85
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 52048-31-4
NORMAN SUSDAT
PubChem 104065
ChemSpider 93951.0