Molecule ID: mol39
SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.10 | OCHEM | 0 » -1 |
| 4.10 | Baltruschat ChEMBL | 0 » -1 |
| 4.17 | QSARToolbox | 0 » -1 |
| 4.20 | Baltruschat ChEMBL | 0 » -1 |
| 4.41 | AttenGpKa training set | 0 » -1 |
| 4.42 | OCHEM | 0 » -1 |
| 4.42 | OCHEM | 0 » -1 |
| 4.42 | Hunt | 0 » -1 |
| 4.42 | Baltruschat ChEMBL | 0 » -1 |
| 4.42 | Settimo | 0 » -1 |
| 4.42 | QSARToolbox | 0 » -1 |
| 4.50 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.50 | OCHEM | 0 » -1 |
| 4.50 | OCHEM | 0 » -1 |
| 4.50 | OCHEM | 0 » -1 |
| 4.50 | OCHEM | 0 » -1 |
| 4.50 | OCHEM | 0 » -1 |
| 4.50 | OCHEM | 0 » -1 |
| 4.50 | OCHEM | 0 » -1 |
| 4.50 | Baltruschat ChEMBL | 0 » -1 |
| 4.50 | Baltruschat ChEMBL | 0 » -1 |
| 4.50 | Baltruschat ChEMBL | 0 » -1 |
| 4.50 | Baltruschat ChEMBL | 0 » -1 |
| 4.50 | Settimo | 0 » -1 |
| 4.50 | Settimo | 0 » -1 |
| 4.57 | OCHEM | 0 » -1 |
| 4.60 | OCHEM | 0 » -1 |
| 4.60 | Baltruschat ChEMBL | 0 » -1 |