Molecule ID: mol25545

SMILES: OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1

InChI: InChI=1S/C10H10N6O/c17-10(7-11-1-2-12-7,8-13-3-4-14-8)9-15-5-6-16-9/h1-6,17H,(H,11,12)(H,13,14)(H,15,16)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.50 AttenGpKa training set 3 » 2
3.59 AttenGpKa training set 3 » 2
6.12 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization