Molecule ID: mol29064
SMILES: O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChI: InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.46 | AttenGpKa training set | 0 » -1 |
| 1.46 | QSARToolbox | 0 » -1 |
| 2.72 | AttenGpKa training set | -2 » -3 |
| 2.72 | QSARToolbox | -2 » -3 |
| 2.72 | QSARToolbox | -2 » -3 |
| 5.05 | AttenGpKa training set | -3 » -4 |
| 5.05 | QSARToolbox | -3 » -4 |
| 5.05 | QSARToolbox | -3 » -4 |
| 6.18 | QSARToolbox | -4 » -5 |
| 6.18 | QSARToolbox | -4 » -5 |
| 6.18 | AttenGpKa training set | -4 » -5 |
| 6.63 | AttenGpKa training set | -4 » -5 |
| 6.63 | QSARToolbox | -4 » -5 |
| 6.63 | QSARToolbox | -4 » -5 |
| 7.43 | QSARToolbox | -4 » -5 |
| 7.43 | AttenGpKa training set | -4 » -5 |
| 9.22 | AttenGpKa training set | -5 » -6 |
| 9.22 | QSARToolbox | -5 » -6 |
| 10.95 | QSARToolbox | -5 » -6 |
| 10.95 | AttenGpKa training set | -5 » -6 |