Molecule ID: mol29411
SMILES: O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
InChI: InChI=1S/C14H24N2O8/c17-11(18)1-5-15(6-2-12(19)20)9-10-16(7-3-13(21)22)8-4-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.50 | AttenGpKa training set | 1 » 0 |
| 2.81 | AttenGpKa training set | 1 » 0 |
| 3.00 | QSARToolbox | 1 » 0 |
| 3.00 | QSARToolbox | 1 » 0 |
| 3.43 | QSARToolbox | -1 » -2 |
| 3.43 | QSARToolbox | -1 » -2 |
| 3.61 | AttenGpKa training set | 0 » -1 |
| 4.68 | AttenGpKa training set | 0 » -1 |
| 6.77 | QSARToolbox | -2 » -3 |
| 6.88 | AttenGpKa training set | -2 » -3 |
| 10.48 | AttenGpKa training set | -3 » -4 |