Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60163524

Structure

InChI Key YZZHLQUXFAOLAA-UHFFFAOYSA-N
Smiles Cc1c(C)nc2c(=O)nc[nH]c2n1
InChI
InChI=1S/C8H8N4O/c1-4-5(2)12-7-6(11-4)8(13)10-3-9-7/h3H,1-2H3,(H,9,10,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8N4O1
Molecular Weight 176.07
AlogP 0.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Polar Surface Area 71.79
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 14684-54-9
NORMAN SUSDAT
PubChem 5355832
ChemSpider 4511721.0