Molecule ID: mol28841

SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1

InChI: InChI=1S/C22H21N5O2S/c1-16-11-13-18(14-12-16)30(28,29)26-19-8-4-3-7-17(19)15-23-25-22-24-20-9-5-6-10-21(20)27(22)2/h3-15,26H,1-2H3,(H,24,25)/b23-15+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.30 AttenGpKa training set 2 » 1
4.90 AttenGpKa training set 1 » 0
10.60 AttenGpKa training set -1 » -2
11.00 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization