Molecule ID: mol2249
SMILES: Oc1cccnc1
InChI: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.79 | QSARToolbox | 1 » 0 |
| 4.79 | IUPAC digitized pKa | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 4.80 | IUPAC digitized pKa | 1 » 0 |
| 4.80 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 4.80 | QSARToolbox | 1 » 0 |
| 4.86 | AttenGpKa training set | 1 » 0 |
| 4.86 | QSARToolbox | 1 » 0 |
| 4.86 | QSARToolbox | 1 » 0 |
| 5.01 | Datawarrior | 1 » 0 |
| 5.01 | OCHEM | 1 » 0 |
| 5.10 | QSARToolbox | 1 » 0 |
| 5.10 | QSARToolbox | 1 » 0 |
| 5.10 | QSARToolbox | 1 » 0 |
| 5.10 | IUPAC digitized pKa | 1 » 0 |
| 5.13 | QSARToolbox | 1 » 0 |
| 5.19 | QSARToolbox | 1 » 0 |
| 5.37 | IUPAC digitized pKa | 1 » 0 |
| 8.45 | QSARToolbox | 0 » -1 |
| 8.45 | QSARToolbox | 0 » -1 |
| 8.45 | QSARToolbox | 0 » -1 |
| 8.51 | QSARToolbox | 0 » -1 |
| 8.60 | IUPAC digitized pKa | 0 » -1 |
| 8.60 | Datawarrior | 0 » -1 |
| 8.60 | QSARToolbox | 0 » -1 |
| 8.60 | QSARToolbox | 0 » -1 |
| 8.60 | QSARToolbox | 0 » -1 |
| 8.60 | QSARToolbox | 0 » -1 |
| 8.60 | QSARToolbox | 0 » -1 |
| 8.60 | OCHEM | 0 » -1 |
| 8.67 | AttenGpKa training set | 0 » -1 |
| 8.72 | OCHEM | 0 » -1 |
| 8.72 | Hunt | 0 » -1 |
| 8.72 | QSARToolbox | 0 » -1 |
| 8.72 | QSARToolbox | 0 » -1 |
| 8.74 | QSARToolbox | 0 » -1 |
| 8.74 | IUPAC digitized pKa | 0 » -1 |
| 8.75 | IUPAC digitized pKa | 0 » -1 |
| 8.75 | QSARToolbox | 0 » -1 |