Molecule ID: mol5495
SMILES: Cc1ncc(COP(=O)(O)O)c(CN)c1O
InChI: InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.60 | AttenGpKa training set | 2 » 1 |
| 2.50 | IUPAC digitized pKa | 2 » 1 |
| 3.38 | AttenGpKa training set | 1 » 0 |
| 3.69 | IUPAC digitized pKa | 1 » 0 |
| 3.69 | QSARToolbox | 1 » 0 |
| 5.71 | AttenGpKa training set | 0 » -1 |
| 5.76 | IUPAC digitized pKa | 0 » -1 |
| 5.76 | QSARToolbox | 0 » -1 |
| 5.76 | QSARToolbox | 0 » -1 |
| 8.46 | AttenGpKa training set | -1 » -2 |
| 8.61 | QSARToolbox | -1 » -2 |
| 8.61 | IUPAC digitized pKa | -1 » -2 |
| 10.78 | AttenGpKa training set | -2 » -3 |
| 10.92 | IUPAC digitized pKa | -2 » -3 |
| 10.92 | QSARToolbox | -2 » -3 |