Molecule ID: mol10298
SMILES: O=C1NS(=O)(=O)c2ccccc21
InChI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.30 | Baltruschat ChEMBL | 1 » 0 |
| 1.31 | QSARToolbox | 1 » 0 |
| 1.57 | QSARToolbox | 1 » 0 |
| 1.60 | QSARToolbox | 1 » 0 |
| 1.60 | QSARToolbox | 1 » 0 |
| 1.76 | Datawarrior | 1 » 0 |
| 1.76 | OCHEM | 1 » 0 |
| 2.00 | AttenGpKa training set | 1 » 0 |
| 2.32 | OCHEM | 0 » -1 |
| 3.10 | Baltruschat ChEMBL | 0 » -1 |