Molecule ID: mol24691
SMILES: O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1
InChI: InChI=1S/C18H24N4O4/c23-15-3-1-5-21(17(15)25)13-11-19-7-9-20(10-8-19)12-14-22-6-2-4-16(24)18(22)26/h1-6,23-24H,7-14H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.70 | AttenGpKa training set | 2 » 1 |
| 6.10 | AttenGpKa training set | 1 » 0 |
| 7.50 | AttenGpKa training set | 1 » 0 |
| 8.95 | AttenGpKa training set | -1 » -2 |