Molecule ID: mol9256
SMILES: O=P(O)(O)CCCCP(=O)(O)O
InChI: InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.70 | IUPAC digitized pKa | -1 » -2 |
| 2.00 | AttenGpKa training set | 0 » -1 |
| 2.70 | IUPAC digitized pKa | 0 » -1 |
| 2.70 | QSARToolbox | 0 » -1 |
| 2.75 | AttenGpKa training set | 0 » -1 |
| 3.19 | IUPAC digitized pKa | 0 » -1 |
| 7.54 | IUPAC digitized pKa | -2 » -3 |
| 7.54 | AttenGpKa training set | -2 » -3 |
| 7.78 | IUPAC digitized pKa | -2 » -3 |
| 8.38 | AttenGpKa training set | -2 » -3 |
| 8.38 | IUPAC digitized pKa | -3 » -4 |
| 8.58 | IUPAC digitized pKa | -3 » -4 |