Molecule ID: mol8104

SMILES: O=c1cnc2cncnc2n1Cc1ccccc1

InChI: InChI=1S/C13H10N4O/c18-12-7-15-11-6-14-9-16-13(11)17(12)8-10-4-2-1-3-5-10/h1-7,9H,8H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
0.79 IUPAC digitized pKa 1 » 0
0.79 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization