Molecule ID: mol14848

SMILES: [O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1

InChI: InChI=1S/C12H11N5O/c18-17-8-16-11-10(14-7-15-11)12(17)13-6-9-4-2-1-3-5-9/h1-5,7-8,13H,6H2,(H,14,15,16)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.66 Datawarrior 1 » 0
2.66 QSARToolbox 1 » 0
2.66 OCHEM 1 » 0
8.22 Datawarrior 0 » -1
8.22 OCHEM 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization