Molecule ID: mol3415
SMILES: NCC(O)c1ccccc1
InChI: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.90 | AttenGpKa training set | 1 » 0 |
| 8.94 | OCHEM | 1 » 0 |
| 8.94 | Datawarrior | 1 » 0 |
| 9.00 | QSARToolbox | 1 » 0 |