Molecule ID: mol7786
SMILES: Clc1ccc2[nH]cnc2c1
InChI: InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.70 | AttenGpKa training set | 1 » 0 |
| 4.86 | Datawarrior | 1 » 0 |
| 4.86 | OCHEM | 1 » 0 |
| 4.86 | QSARToolbox | 1 » 0 |