Molecule ID: mol13155

SMILES: Oc1ncc2[nH]cnc2n1

InChI: InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.69 Datawarrior 1 » 0
1.69 AttenGpKa training set 1 » 0
1.69 QSARToolbox 1 » 0
1.69 OCHEM 1 » 0
8.43 Datawarrior 0 » -1
8.43 AttenGpKa training set 0 » -1
8.43 OCHEM 0 » -1
11.90 Datawarrior -1 » -2
11.90 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization