Molecule ID: mol25013

SMILES: O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1

InChI: InChI=1S/C19H14N4O3S2/c24-28(25,26)14-7-5-6-13(12-14)18(16-9-3-4-11-20-16)22-23-19-21-15-8-1-2-10-17(15)27-19/h1-12H,(H,21,23)(H,24,25,26)/b22-18+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.45 AttenGpKa training set 1 » 0
4.34 AttenGpKa training set 0 » -1
10.34 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization