Molecule ID: mol5258
SMILES: Nc1cccc(C(=O)O)c1
InChI: InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.94 | IUPAC digitized pKa | 1 » 0 |
| 3.05 | QSARToolbox | 1 » 0 |
| 3.07 | IUPAC digitized pKa | 1 » 0 |
| 3.07 | IUPAC digitized pKa | 1 » 0 |
| 3.07 | IUPAC digitized pKa | 1 » 0 |
| 3.07 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.07 | OCHEM | 1 » 0 |
| 3.07 | OCHEM | 1 » 0 |
| 3.08 | IUPAC digitized pKa | 1 » 0 |
| 3.09 | OCHEM | 1 » 0 |
| 3.09 | Datawarrior | 1 » 0 |
| 3.12 | IUPAC digitized pKa | 1 » 0 |
| 3.12 | IUPAC digitized pKa | 1 » 0 |
| 3.14 | AttenGpKa training set | 1 » 0 |
| 3.17 | IUPAC digitized pKa | 1 » 0 |
| 4.63 | IUPAC digitized pKa | 0 » -1 |
| 4.70 | OCHEM | 0 » -1 |
| 4.70 | Datawarrior | 0 » -1 |
| 4.72 | IUPAC digitized pKa | 0 » -1 |
| 4.73 | IUPAC digitized pKa | 0 » -1 |
| 4.74 | IUPAC digitized pKa | 0 » -1 |
| 4.74 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.74 | OCHEM | 0 » -1 |
| 4.74 | OCHEM | 0 » -1 |
| 4.74 | OCHEM | 0 » -1 |
| 4.74 | OCHEM | 0 » -1 |
| 4.74 | IUPAC digitized pKa | 0 » -1 |
| 4.77 | IUPAC digitized pKa | 0 » -1 |
| 4.78 | AttenGpKa training set | 0 » -1 |
| 4.79 | QSARToolbox | 0 » -1 |
| 4.79 | IUPAC digitized pKa | 0 » -1 |
| 4.79 | OCHEM | 0 » -1 |
| 4.79 | OCHEM | 0 » -1 |
| 4.79 | OCHEM | 0 » -1 |
| 4.79 | OCHEM | 0 » -1 |
| 4.80 | IUPAC digitized pKa | 0 » -1 |