Molecule ID: mol8408
SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChI: InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.60 | AttenGpKa training set | 2 » 1 |
| 3.73 | AttenGpKa training set | 2 » 1 |
| 3.79 | QSARToolbox | 2 » 1 |
| 7.50 | Baltruschat ChEMBL | 1 » 0 |
| 7.54 | AttenGpKa training set | 1 » 0 |
| 8.10 | Baltruschat ChEMBL | 1 » 0 |
| 8.10 | Baltruschat ChEMBL | 1 » 0 |
| 8.10 | Baltruschat ChEMBL | 1 » 0 |
| 8.10 | AttenGpKa training set | 1 » 0 |