Molecule ID: mol1052
SMILES: Nc1ccc(C=O)cc1
InChI: InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.72 | QSARToolbox | 1 » 0 |
| 1.74 | Datawarrior | 1 » 0 |
| 1.74 | OCHEM | 1 » 0 |
| 1.76 | QSARToolbox | 1 » 0 |
| 1.76 | QSARToolbox | 1 » 0 |
| 1.76 | IUPAC digitized pKa | 1 » 0 |
| 1.76 | OCHEM | 1 » 0 |
| 1.76 | Hunt | 1 » 0 |
| 1.76 | OCHEM | 1 » 0 |
| 1.76 | AttenGpKa training set | 1 » 0 |