Molecule ID: mol3980

SMILES: CNc1nc(C)c(C)nc1C(N)=O

InChI: InChI=1S/C8H12N4O/c1-4-5(2)12-8(10-3)6(11-4)7(9)13/h1-3H3,(H2,9,13)(H,10,12)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.68 IUPAC digitized pKa 1 » 0
2.68 OCHEM 1 » 0
2.68 QSARToolbox 1 » 0
2.70 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization