Molecule ID: mol24694

SMILES: O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1

InChI: InChI=1S/C20H28N4O4/c25-17-5-1-9-23(19(17)27)11-3-7-21-13-15-22(16-14-21)8-4-12-24-10-2-6-18(26)20(24)28/h1-2,5-6,9-10,25-26H,3-4,7-8,11-16H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.81 AttenGpKa training set 2 » 1
5.91 AttenGpKa training set 1 » 0
7.94 AttenGpKa training set 1 » 0
9.21 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization