Molecule ID: mol9509
SMILES: O=C(O)CN(CC(=O)O)CP(=O)(O)O
InChI: InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | IUPAC digitized pKa | -1 » -2 |
| 2.13 | AttenGpKa training set | -1 » -2 |
| 2.25 | IUPAC digitized pKa | -1 » -2 |
| 5.57 | IUPAC digitized pKa | -2 » -3 |
| 5.57 | AttenGpKa training set | -2 » -3 |
| 5.57 | AttenGpKa training set | -2 » -3 |
| 5.57 | QSARToolbox | -2 » -3 |
| 5.80 | IUPAC digitized pKa | -2 » -3 |
| 10.64 | IUPAC digitized pKa | -3 » -4 |
| 10.76 | IUPAC digitized pKa | -3 » -4 |
| 10.76 | AttenGpKa training set | -3 » -4 |