Molecule ID: mol30146

SMILES: CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1

InChI: InChI=1S/C27H31ClN4O5/c1-32-8-4-17(5-9-32)14-34-19-12-21-24(23(13-19)37-18-6-10-33-11-7-18)27(30-15-29-21)31-25-20(28)2-3-22-26(25)36-16-35-22/h2-3,12-13,15,17-18H,4-11,14,16H2,1H3,(H,29,30,31)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization