Molecule ID: mol22688

SMILES: Nc1ccnc(C(=O)O)c1

InChI: InChI=1S/C6H6N2O2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H2,7,8)(H,9,10)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
0.98 AttenGpKa training set 1 » 0
9.53 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization