Molecule ID: mol36153

SMILES: O=C(O)CN(CCN(CC(=O)O)S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O

InChI: InChI=1S/C16H21BrN2O8S/c17-6-5-12-1-3-13(4-2-12)28(26,27)19(11-16(24)25)8-7-18(9-14(20)21)10-15(22)23/h1-4H,5-11H2,(H,20,21)(H,22,23)(H,24,25)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.59 QSARToolbox -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization