Molecule ID: mol1175
SMILES: Nc1cccc(-c2ccccc2)c1
InChI: InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.18 | OCHEM | 1 » 0 |
| 4.18 | OCHEM | 1 » 0 |
| 4.18 | AttenGpKa training set | 1 » 0 |
| 4.25 | OCHEM | 1 » 0 |
| 4.25 | Hunt | 1 » 0 |
| 4.25 | OCHEM | 1 » 0 |
| 4.25 | QSARToolbox | 1 » 0 |
| 4.28 | Datawarrior | 1 » 0 |
| 4.28 | OCHEM | 1 » 0 |
| 4.28 | QSARToolbox | 1 » 0 |