Molecule ID: mol4171
SMILES: Oc1ccnc(O)n1
InChI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -7.30 | AttenGpKa training set | 2 » 1 |
| -3.38 | QSARToolbox | 1 » 0 |
| 9.16 | QSARToolbox | 0 » -1 |
| 9.17 | QSARToolbox | 0 » -1 |
| 9.26 | QSARToolbox | 0 » -1 |
| 9.29 | QSARToolbox | 0 » -1 |
| 9.29 | QSARToolbox | 0 » -1 |
| 9.36 | QSARToolbox | 0 » -1 |
| 9.36 | QSARToolbox | 0 » -1 |
| 9.38 | IUPAC digitized pKa | 0 » -1 |
| 9.38 | AttenGpKa training set | 0 » -1 |
| 9.38 | QSARToolbox | 0 » -1 |
| 9.38 | QSARToolbox | 0 » -1 |
| 9.42 | AttenGpKa training set | 0 » -1 |
| 9.43 | IUPAC digitized pKa | 0 » -1 |
| 9.43 | IUPAC digitized pKa | 0 » -1 |
| 9.45 | QSARToolbox | 0 » -1 |
| 9.45 | QSARToolbox | 0 » -1 |
| 9.45 | IUPAC digitized pKa | 0 » -1 |
| 9.46 | QSARToolbox | 0 » -1 |
| 9.46 | QSARToolbox | 0 » -1 |
| 9.50 | IUPAC digitized pKa | 0 » -1 |
| 9.51 | IUPAC digitized pKa | 0 » -1 |
| 12.00 | IUPAC digitized pKa | -1 » -2 |
| 12.00 | QSARToolbox | -1 » -2 |
| 12.00 | AttenGpKa training set | -1 » -2 |
| 13.14 | QSARToolbox | -1 » -2 |
| 13.20 | AttenGpKa training set | -1 » -2 |
| 13.30 | QSARToolbox | -1 » -2 |
| 13.49 | QSARToolbox | -1 » -2 |
| 13.60 | QSARToolbox | -1 » -2 |