Molecule ID: mol5538
SMILES: CN(CC(=O)O)C(=N)NP(=O)(O)O
InChI: InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.01 | QSARToolbox | 1 » 0 |
| 2.70 | AttenGpKa training set | 0 » -1 |
| 2.70 | IUPAC digitized pKa | 1 » 0 |
| 4.50 | IUPAC digitized pKa | 0 » -1 |
| 4.50 | AttenGpKa training set | 0 » -1 |
| 4.70 | IUPAC digitized pKa | 0 » -1 |
| 4.74 | QSARToolbox | 0 » -1 |
| 10.01 | QSARToolbox | -2 » -3 |