Molecule ID: mol557

SMILES: COc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1

InChI: InChI=1S/C24H29Cl2N3O5S/c1-33-18-2-5-21(6-3-18)35(31,32)27-24(30)29-12-8-17(9-13-29)28-14-10-19(11-15-28)34-20-4-7-22(25)23(26)16-20/h2-7,16-17,19H,8-15H2,1H3,(H,27,30)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.60 Hunt 2 » 1
3.60 Hunt 2 » 1
8.30 Hunt 0 » -1
8.30 Hunt 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization