Molecule ID: mol127
SMILES: CCN(CC)CCNC(=O)c1ccc(N)cc1
InChI: InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.75 | Baltruschat ChEMBL | 2 » 1 |
| 2.83 | AttenGpKa training set | 2 » 1 |
| 9.20 | OCHEM | 1 » 0 |
| 9.20 | Baltruschat ChEMBL | 1 » 0 |
| 9.24 | OCHEM | 1 » 0 |
| 9.24 | OCHEM | 1 » 0 |
| 9.24 | OCHEM | 1 » 0 |
| 9.24 | Baltruschat ChEMBL | 1 » 0 |
| 9.24 | Baltruschat ChEMBL | 1 » 0 |
| 9.24 | Settimo | 1 » 0 |
| 9.24 | Settimo | 1 » 0 |
| 9.25 | AttenGpKa training set | 1 » 0 |
| 9.29 | OCHEM | 1 » 0 |
| 9.29 | Hunt | 1 » 0 |
| 9.32 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.35 | OCHEM | 1 » 0 |
| 9.35 | Settimo | 1 » 0 |
| 9.35 | Settimo | 1 » 0 |