Molecule ID: mol102
SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
InChI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.19 | Baltruschat ChEMBL | 1 » 0 |
| 9.25 | OCHEM | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 1 » 0 |
| 9.32 | QSARToolbox | 1 » 0 |
| 9.50 | Datawarrior | 1 » 0 |
| 9.53 | AttenGpKa training set | 1 » 0 |
| 9.53 | OCHEM | 1 » 0 |
| 9.54 | OCHEM | 1 » 0 |
| 9.54 | Baltruschat ChEMBL | 1 » 0 |
| 9.54 | Settimo | 1 » 0 |
| 9.55 | OCHEM | 1 » 0 |
| 9.57 | Datawarrior | 1 » 0 |
| 9.58 | OCHEM | 1 » 0 |
| 9.58 | OCHEM | 1 » 0 |
| 9.58 | OCHEM | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |
| 9.60 | Baltruschat ChEMBL | 1 » 0 |
| 9.60 | Baltruschat ChEMBL | 1 » 0 |
| 9.60 | Baltruschat ChEMBL | 1 » 0 |
| 9.60 | Baltruschat ChEMBL | 1 » 0 |
| 9.60 | Settimo | 1 » 0 |
| 9.60 | Settimo | 1 » 0 |
| 9.60 | QSARToolbox | 1 » 0 |
| 9.70 | OCHEM | 1 » 0 |
| 9.70 | Baltruschat ChEMBL | 1 » 0 |