Molecule ID: mol1963
SMILES: COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.84 | OCHEM | 0 » -1 |
| 4.01 | OCHEM | 0 » -1 |
| 4.01 | QSARToolbox | 0 » -1 |
| 4.15 | QSARToolbox | 0 » -1 |
| 4.18 | OCHEM | 0 » -1 |
| 4.18 | OCHEM | 0 » -1 |
| 4.18 | OCHEM | 0 » -1 |
| 4.20 | OCHEM | 0 » -1 |
| 4.20 | Hunt | 0 » -1 |
| 4.28 | AttenGpKa training set | 0 » -1 |
| 4.40 | OCHEM | 0 » -1 |
| 6.51 | QSARToolbox | 0 » -1 |