Molecule ID: mol4872

SMILES: Cn1c(O)nc2c(O)ncnc21

InChI: InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.50 AttenGpKa training set 1 » 0
8.31 AttenGpKa training set -1 » -2
8.34 IUPAC digitized pKa 0 » -1
11.74 AttenGpKa training set -1 » -2
11.79 IUPAC digitized pKa -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization