Molecule ID: mol4828

SMILES: Cc1ncnc2nccnc12

InChI: InChI=1S/C7H6N4/c1-5-6-7(11-4-10-5)9-3-2-8-6/h2-4H,1H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.87 IUPAC digitized pKa 1 » 0
2.90 QSARToolbox 1 » 0
2.92 Datawarrior 1 » 0
2.92 OCHEM 1 » 0
2.94 AttenGpKa training set 1 » 0
2.94 QSARToolbox 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization