Molecule ID: mol29690

SMILES: Clc1cccc(CNc2ncnc3nc[nH]c23)c1

InChI: InChI=1S/C12H10ClN5/c13-9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization