Molecule ID: mol4382
SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChI: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.76 | AttenGpKa training set | 2 » 1 |
| 8.08 | IUPAC digitized pKa | 2 » 1 |
| 8.10 | OCHEM | 2 » 1 |
| 8.10 | Baltruschat ChEMBL | 2 » 1 |
| 8.38 | Baltruschat ChEMBL | 2 » 1 |
| 8.40 | Baltruschat ChEMBL | 2 » 1 |
| 8.41 | Baltruschat ChEMBL | 2 » 1 |
| 8.50 | Baltruschat ChEMBL | 2 » 1 |
| 9.90 | Baltruschat ChEMBL | 1 » 0 |
| 9.94 | OCHEM | 1 » 0 |
| 9.94 | Baltruschat ChEMBL | 1 » 0 |
| 9.94 | Baltruschat ChEMBL | 1 » 0 |
| 10.10 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 10.20 | OCHEM | 1 » 0 |
| 10.27 | Baltruschat ChEMBL | 1 » 0 |
| 10.31 | AttenGpKa training set | 1 » 0 |
| 10.80 | Baltruschat ChEMBL | 1 » 0 |