Molecule ID: mol4727

SMILES: Cc1nc2ncnc(N)c2nc1C

InChI: InChI=1S/C8H9N5/c1-4-5(2)13-8-6(12-4)7(9)10-3-11-8/h3H,1-2H3,(H2,9,10,11,13)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization