Molecule ID: mol30152

SMILES: Clc1ccc2c(c1Nc1ncnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2

InChI: InChI=1S/C27H25ClN4O6/c28-20-1-2-22-26(37-16-36-22)25(20)32-27-24-21(30-15-31-27)13-19(14-23(24)38-18-5-9-33-10-6-18)35-12-11-34-17-3-7-29-8-4-17/h1-4,7-8,13-15,18H,5-6,9-12,16H2,(H,30,31,32)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.40 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization