Molecule ID: mol18969

SMILES: Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2

InChI: InChI=1S/C27H31ClN4O5/c28-20-4-5-22-26(36-17-35-22)25(20)31-27-24-21(29-16-30-27)14-19(34-11-3-10-32-8-1-2-9-32)15-23(24)37-18-6-12-33-13-7-18/h4-5,14-16,18H,1-3,6-13,17H2,(H,29,30,31)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization