Molecule ID: mol5681
SMILES: O=C(O)c1ccco1
InChI: InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.53 | Datawarrior | 0 » -1 |
| -0.53 | OCHEM | 0 » -1 |
| 2.98 | IUPAC digitized pKa | 0 » -1 |
| 2.99 | QSARToolbox | 0 » -1 |
| 3.12 | QSARToolbox | 0 » -1 |
| 3.15 | AttenGpKa training set | 0 » -1 |
| 3.15 | QSARToolbox | 0 » -1 |
| 3.15 | QSARToolbox | 0 » -1 |
| 3.15 | QSARToolbox | 0 » -1 |
| 3.16 | IUPAC digitized pKa | 0 » -1 |
| 3.16 | OCHEM | 0 » -1 |
| 3.16 | OCHEM | 0 » -1 |
| 3.16 | QSARToolbox | 0 » -1 |
| 3.17 | QSARToolbox | 0 » -1 |
| 3.17 | QSARToolbox | 0 » -1 |
| 3.18 | Datawarrior | 0 » -1 |
| 3.18 | OCHEM | 0 » -1 |
| 3.20 | IUPAC digitized pKa | 0 » -1 |
| 3.20 | IUPAC digitized pKa | 0 » -1 |
| 3.22 | IUPAC digitized pKa | 0 » -1 |
| 3.22 | IUPAC digitized pKa | 0 » -1 |
| 3.24 | IUPAC digitized pKa | 0 » -1 |
| 3.27 | IUPAC digitized pKa | 0 » -1 |
| 3.32 | IUPAC digitized pKa | 0 » -1 |