Molecule ID: mol24706
SMILES: O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
InChI: InChI=1S/C27H36N6O6/c34-22-4-1-7-31(25(22)37)19-16-28-10-12-29(17-20-32-8-2-5-23(35)26(32)38)14-15-30(13-11-28)18-21-33-9-3-6-24(36)27(33)39/h1-9,34-36H,10-21H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.79 | AttenGpKa training set | 3 » 2 |
| 5.70 | AttenGpKa training set | 2 » 1 |
| 7.50 | AttenGpKa training set | -1 » -2 |
| 8.84 | AttenGpKa training set | 0 » -1 |
| 10.40 | AttenGpKa training set | 0 » -1 |