Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DBC8O809S5
EPA CompTox DTXSID5041013

Structure

InChI Key PKTIFYGCWCQRSX-UHFFFAOYSA-N
Smiles Nc1nc(NC2CC2)nc(N)c1C#N
InChI
InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N6
Molecular Weight 190.1
AlogP -0.66
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 117.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 112636-83-6
NORMAN SUSDAT
FDA SRS DBC8O809S5
PubChem 3081364
ChemSpider 2338982.0