Molecule ID: mol5764
SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
InChI: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | IUPAC digitized pKa | 2 » 1 |
| 3.22 | AttenGpKa training set | 2 » 1 |
| 4.70 | IUPAC digitized pKa | 2 » 1 |
| 4.94 | IUPAC digitized pKa | 2 » 1 |
| 5.52 | IUPAC digitized pKa | 2 » 1 |
| 5.53 | IUPAC digitized pKa | 2 » 1 |