Molecule ID: mol13660
SMILES: NOCc1ccccc1
InChI: InChI=1S/C7H9NO/c8-9-6-7-4-2-1-3-5-7/h1-5H,6,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.80 | AttenGpKa training set | 1 » 0 |
| 4.34 | Datawarrior | 1 » 0 |
| 4.34 | QSARToolbox | 1 » 0 |
| 4.34 | OCHEM | 1 » 0 |
| 6.20 | QSARToolbox | 1 » 0 |