Molecule ID: mol5494
SMILES: Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChI: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.57 | AttenGpKa training set | 1 » 0 |
| 3.39 | QSARToolbox | 0 » -1 |
| 3.39 | QSARToolbox | 0 » -1 |
| 3.46 | QSARToolbox | 0 » -1 |
| 3.46 | QSARToolbox | 0 » -1 |
| 3.46 | QSARToolbox | 0 » -1 |
| 3.56 | AttenGpKa training set | 0 » -1 |
| 4.14 | QSARToolbox | 0 » -1 |
| 4.14 | QSARToolbox | 0 » -1 |
| 4.14 | IUPAC digitized pKa | 0 » -1 |
| 4.14 | OCHEM | 0 » -1 |
| 4.14 | OCHEM | 0 » -1 |
| 6.20 | QSARToolbox | -1 » -2 |
| 6.20 | QSARToolbox | -1 » -2 |
| 6.20 | IUPAC digitized pKa | -1 » -2 |
| 6.20 | OCHEM | -1 » -2 |
| 6.20 | OCHEM | -1 » -2 |
| 6.20 | AttenGpKa training set | -1 » -2 |
| 8.48 | AttenGpKa training set | -2 » -3 |
| 8.50 | QSARToolbox | -2 » -3 |
| 8.50 | QSARToolbox | -2 » -3 |
| 8.69 | QSARToolbox | -2 » -3 |
| 8.69 | QSARToolbox | -2 » -3 |
| 8.69 | IUPAC digitized pKa | -2 » -3 |
| 8.69 | OCHEM | -2 » -3 |
| 8.69 | OCHEM | -2 » -3 |