Molecule ID: mol13063
SMILES: Cc1ccc(NCO)cc1
InChI: InChI=1S/C8H11NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5,9-10H,6H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.42 | Datawarrior | 1 » 0 |
| 3.42 | AttenGpKa training set | 1 » 0 |
| 3.42 | QSARToolbox | 1 » 0 |
| 3.42 | OCHEM | 1 » 0 |