Molecule ID: mol13457

SMILES: COC(=O)Nc1ncnc2nc[nH]c12

InChI: InChI=1S/C7H7N5O2/c1-14-7(13)12-6-4-5(9-2-8-4)10-3-11-6/h2-3H,1H3,(H2,8,9,10,11,12,13)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.27 Datawarrior 1 » 0
2.27 OCHEM 1 » 0
9.68 Datawarrior 0 » -1
9.68 OCHEM 0 » -1
12.10 Datawarrior -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization