Molecule ID: mol554

SMILES: O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1

InChI: InChI=1S/C23H27Cl2N3O4S/c24-21-7-6-20(16-22(21)25)32-19-10-12-27(13-11-19)18-8-14-28(15-9-18)33(30,31)26-23(29)17-4-2-1-3-5-17/h1-7,16,18-19H,8-15H2,(H,26,29)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.30 Hunt 1 » 0
4.30 Hunt 1 » 0
8.10 Hunt 0 » -1
8.10 Hunt 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization