Molecule ID: mol32
SMILES: O=C(O)c1ccccc1
InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.60 | OCHEM | 0 » -1 |
| 2.60 | Baltruschat ChEMBL | 0 » -1 |
| 3.16 | OCHEM | 0 » -1 |
| 3.16 | Baltruschat ChEMBL | 0 » -1 |
| 3.96 | OCHEM | 0 » -1 |
| 3.96 | Settimo | 0 » -1 |
| 3.96 | Settimo | 0 » -1 |
| 3.98 | OCHEM | 0 » -1 |
| 3.98 | OCHEM | 0 » -1 |
| 3.98 | Hunt | 0 » -1 |
| 3.98 | Settimo | 0 » -1 |
| 3.99 | IUPAC digitized pKa | 0 » -1 |
| 3.99 | OCHEM | 0 » -1 |
| 4.00 | Baltruschat ChEMBL | 0 » -1 |
| 4.01 | IUPAC digitized pKa | 0 » -1 |
| 4.01 | IUPAC digitized pKa | 0 » -1 |
| 4.16 | IUPAC digitized pKa | 0 » -1 |
| 4.18 | OCHEM | 0 » -1 |
| 4.18 | QSARToolbox | 0 » -1 |
| 4.18 | Datawarrior | 0 » -1 |
| 4.18 | Datawarrior | 0 » -1 |
| 4.19 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.19 | OCHEM | 0 » -1 |
| 4.19 | OCHEM | 0 » -1 |
| 4.19 | OCHEM | 0 » -1 |
| 4.19 | OCHEM | 0 » -1 |
| 4.19 | OCHEM | 0 » -1 |
| 4.19 | Baltruschat ChEMBL | 0 » -1 |
| 4.19 | QSARToolbox | 0 » -1 |
| 4.20 | QSARToolbox | 0 » -1 |
| 4.20 | OCHEM | 0 » -1 |
| 4.20 | OCHEM | 0 » -1 |
| 4.20 | OCHEM | 0 » -1 |
| 4.20 | Baltruschat ChEMBL | 0 » -1 |
| 4.20 | Baltruschat ChEMBL | 0 » -1 |
| 4.20 | Baltruschat ChEMBL | 0 » -1 |
| 4.20 | AttenGpKa training set | 0 » -1 |
| 4.20 | IUPAC digitized pKa | 0 » -1 |
| 4.20 | IUPAC digitized pKa | 0 » -1 |
| 4.21 | IUPAC digitized pKa | 0 » -1 |
| 4.21 | IUPAC digitized pKa | 0 » -1 |
| 4.21 | IUPAC digitized pKa | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.21 | IUPAC digitized pKa | 0 » -1 |
| 4.21 | IUPAC digitized pKa | 0 » -1 |
| 4.21 | IUPAC digitized pKa | 0 » -1 |
| 4.22 | IUPAC digitized pKa | 0 » -1 |
| 4.22 | IUPAC digitized pKa | 0 » -1 |
| 4.24 | IUPAC digitized pKa | 0 » -1 |
| 4.35 | IUPAC digitized pKa | 0 » -1 |
| 4.55 | IUPAC digitized pKa | 0 » -1 |
| 4.65 | IUPAC digitized pKa | 0 » -1 |
| 4.85 | IUPAC digitized pKa | 0 » -1 |
| 5.05 | IUPAC digitized pKa | 0 » -1 |