Molecule ID: mol4762

SMILES: Oc1ncnc2c1NCC=N2

InChI: InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h2-3,7H,1H2,(H,9,10,11)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.94 IUPAC digitized pKa 1 » 0
2.94 AttenGpKa training set 1 » 0
2.94 AttenGpKa training set 1 » 0
10.24 IUPAC digitized pKa -1 » -2
10.29 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization