Molecule ID: mol60
SMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.70 | OCHEM | 2 » 1 |
| 3.79 | Baltruschat ChEMBL | 2 » 1 |
| 3.79 | Baltruschat ChEMBL | 2 » 1 |
| 4.02 | Baltruschat ChEMBL | 2 » 1 |
| 4.02 | AttenGpKa training set | 2 » 1 |
| 7.50 | Baltruschat ChEMBL | 1 » 0 |
| 7.60 | AttenGpKa training set | 1 » 0 |
| 7.63 | OCHEM | 1 » 0 |
| 7.63 | OCHEM | 1 » 0 |
| 7.63 | Baltruschat ChEMBL | 1 » 0 |
| 7.63 | Baltruschat ChEMBL | 1 » 0 |
| 7.63 | Baltruschat ChEMBL | 1 » 0 |
| 7.70 | OCHEM | 1 » 0 |
| 7.70 | Baltruschat ChEMBL | 1 » 0 |
| 7.80 | OCHEM | 1 » 0 |
| 7.80 | Settimo | 1 » 0 |
| 7.80 | Settimo | 1 » 0 |
| 7.90 | OCHEM | 1 » 0 |
| 7.90 | Settimo | 1 » 0 |
| 7.96 | Baltruschat ChEMBL | 1 » 0 |
| 8.00 | Baltruschat ChEMBL | 1 » 0 |