Molecule ID: mol2587
SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChI: InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.80 | Jensen | 1 » 0 |
| 5.99 | AttenGpKa training set | 1 » 0 |