Molecule ID: mol4953

SMILES: COc1ncnc2c1cnn2C

InChI: InChI=1S/C7H8N4O/c1-11-6-5(3-10-11)7(12-2)9-4-8-6/h3-4H,1-2H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.47 IUPAC digitized pKa 1 » 0
2.51 QSARToolbox 1 » 0
2.51 Datawarrior 1 » 0
2.51 OCHEM 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization