Molecule ID: mol385
SMILES: Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChI: InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.38 | Baltruschat ChEMBL | 2 » 1 |
| 3.48 | OCHEM | 2 » 1 |
| 8.54 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | Settimo | 1 » 0 |
| 8.70 | Settimo | 1 » 0 |
| 8.71 | OCHEM | 1 » 0 |
| 8.71 | Baltruschat ChEMBL | 1 » 0 |
| 11.16 | Baltruschat ChEMBL | 1 » 0 |