Molecule ID: mol24484

SMILES: c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2

InChI: InChI=1S/C27H39N5/c1-3-13-26-24(11-1)28-16-20-7-5-8-21(15-20)17-29-25-12-2-4-14-27(25)31-19-23-10-6-9-22(32-23)18-30-26/h5-10,15,24-31H,1-4,11-14,16-19H2/t24-,25-,26-,27-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.06 AttenGpKa training set 5 » 4
4.97 AttenGpKa training set 4 » 3
8.53 AttenGpKa training set 1 » 0
9.07 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization