Molecule ID: mol29410
SMILES: O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
InChI: InChI=1S/C12H20N2O8/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.78 | AttenGpKa training set | 2 » 1 |
| 3.00 | QSARToolbox | 0 » -1 |
| 3.00 | QSARToolbox | 0 » -1 |
| 3.20 | AttenGpKa training set | 0 » -1 |
| 3.30 | OCHEM | 0 » -1 |
| 3.50 | OCHEM | -1 » -2 |
| 3.79 | QSARToolbox | -1 » -2 |
| 3.79 | QSARToolbox | -1 » -2 |
| 4.29 | AttenGpKa training set | -1 » -2 |
| 5.98 | QSARToolbox | -2 » -3 |
| 6.30 | OCHEM | -2 » -3 |
| 6.72 | AttenGpKa training set | -2 » -3 |
| 9.53 | OCHEM | -3 » -4 |
| 9.53 | OCHEM | -3 » -4 |
| 10.69 | AttenGpKa training set | -3 » -4 |