Molecule ID: mol156
SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChI: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.11 | Baltruschat ChEMBL | 2 » 1 |
| 9.20 | QSARToolbox | 1 » 0 |
| 9.20 | Baltruschat ChEMBL | 1 » 0 |
| 9.38 | AttenGpKa training set | 1 » 0 |
| 9.52 | OCHEM | 1 » 0 |
| 9.52 | OCHEM | 1 » 0 |
| 9.52 | Baltruschat ChEMBL | 1 » 0 |
| 9.52 | QSARToolbox | 1 » 0 |
| 9.67 | OCHEM | 1 » 0 |
| 9.67 | OCHEM | 1 » 0 |
| 9.67 | OCHEM | 1 » 0 |
| 9.67 | OCHEM | 1 » 0 |
| 9.67 | Baltruschat ChEMBL | 1 » 0 |
| 9.67 | Baltruschat ChEMBL | 1 » 0 |
| 9.67 | Settimo | 1 » 0 |
| 9.67 | Settimo | 1 » 0 |
| 9.92 | Baltruschat ChEMBL | 1 » 0 |