Molecule ID: mol36
SMILES: O=C(O)c1ccc2ccccc2c1
InChI: InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.88 | OCHEM | 0 » -1 |
| 4.02 | QSARToolbox | 0 » -1 |
| 4.02 | QSARToolbox | 0 » -1 |
| 4.03 | QSARToolbox | 0 » -1 |
| 4.03 | QSARToolbox | 0 » -1 |
| 4.06 | IUPAC digitized pKa | 0 » -1 |
| 4.10 | IUPAC digitized pKa | 0 » -1 |
| 4.14 | QSARToolbox | 0 » -1 |
| 4.14 | IUPAC digitized pKa | 0 » -1 |
| 4.15 | IUPAC digitized pKa | 0 » -1 |
| 4.16 | QSARToolbox | 0 » -1 |
| 4.16 | QSARToolbox | 0 » -1 |
| 4.16 | QSARToolbox | 0 » -1 |
| 4.16 | QSARToolbox | 0 » -1 |
| 4.16 | QSARToolbox | 0 » -1 |
| 4.16 | OCHEM | 0 » -1 |
| 4.16 | OCHEM | 0 » -1 |
| 4.17 | OCHEM | 0 » -1 |
| 4.17 | IUPAC digitized pKa | 0 » -1 |
| 4.17 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.17 | OCHEM | 0 » -1 |
| 4.17 | OCHEM | 0 » -1 |
| 4.17 | OCHEM | 0 » -1 |
| 4.17 | OCHEM | 0 » -1 |
| 4.17 | QSARToolbox | 0 » -1 |
| 4.17 | QSARToolbox | 0 » -1 |
| 4.18 | OCHEM | 0 » -1 |
| 4.18 | OCHEM | 0 » -1 |
| 4.18 | Hunt | 0 » -1 |
| 4.18 | Settimo | 0 » -1 |
| 4.20 | IUPAC digitized pKa | 0 » -1 |
| 4.20 | OCHEM | 0 » -1 |
| 4.20 | IUPAC digitized pKa | 0 » -1 |
| 4.20 | Datawarrior | 0 » -1 |
| 4.21 | IUPAC digitized pKa | 0 » -1 |
| 4.30 | QSARToolbox | 0 » -1 |
| 4.30 | QSARToolbox | 0 » -1 |
| 4.45 | Baltruschat ChEMBL | 0 » -1 |
| 4.68 | IUPAC digitized pKa | 0 » -1 |
| 4.91 | AttenGpKa training set | 0 » -1 |