Molecule ID: mol16872

SMILES: COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1

InChI: InChI=1S/C27H29N3O4/c1-32-24-8-3-4-9-25(24)34-20-11-12-21-22(13-16-30-23(21)17-20)29-15-6-14-28-18-19-7-5-10-26(33-2)27(19)31/h3-5,7-13,16-17,28,31H,6,14-15,18H2,1-2H3,(H,29,30)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization