Molecule ID: mol158
SMILES: CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChI: InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.80 | OCHEM | 1 » 0 |
| 8.80 | Settimo | 1 » 0 |
| 8.80 | Settimo | 1 » 0 |
| 9.00 | OCHEM | 1 » 0 |
| 9.20 | Baltruschat ChEMBL | 1 » 0 |
| 9.27 | OCHEM | 1 » 0 |
| 9.27 | OCHEM | 1 » 0 |
| 9.27 | OCHEM | 1 » 0 |
| 9.27 | Baltruschat ChEMBL | 1 » 0 |
| 9.27 | Baltruschat ChEMBL | 1 » 0 |
| 9.27 | Baltruschat ChEMBL | 1 » 0 |
| 9.27 | Settimo | 1 » 0 |
| 9.27 | Settimo | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 1 » 0 |
| 9.31 | Baltruschat ChEMBL | 1 » 0 |
| 9.43 | AttenGpKa training set | 1 » 0 |
| 9.48 | Baltruschat ChEMBL | 1 » 0 |
| 9.74 | OCHEM | 1 » 0 |