Molecule ID: mol20410

SMILES: CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC

InChI: InChI=1S/C26H32N6O5S/c1-4-36-24-13-18(5-7-23(24)35-3)15-32-11-9-19(10-12-32)28-26-29-21-14-20(6-8-22(21)37-26)30-38(33,34)25-16-31(2)17-27-25/h5-8,13-14,16-17,19,30H,4,9-12,15H2,1-3H3,(H,28,29)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.91 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization