Molecule ID: mol153
SMILES: CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChI: InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.10 | Baltruschat ChEMBL | 2 » 1 |
| 7.36 | AttenGpKa training set | 1 » 0 |
| 7.40 | OCHEM | 1 » 0 |
| 7.40 | OCHEM | 1 » 0 |
| 7.40 | OCHEM | 1 » 0 |
| 7.40 | Baltruschat ChEMBL | 1 » 0 |
| 7.40 | Baltruschat ChEMBL | 1 » 0 |
| 7.40 | Settimo | 1 » 0 |
| 7.40 | Settimo | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 0 » -1 |
| 9.30 | Baltruschat ChEMBL | 0 » -1 |
| 9.60 | AttenGpKa training set | 0 » -1 |