Molecule ID: mol20523
SMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChI: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.51 | OCHEM | 0 » -1 |
| 6.51 | OCHEM | 0 » -1 |
| 6.56 | Baltruschat ChEMBL | 0 » -1 |
| 6.57 | OCHEM | 0 » -1 |
| 6.58 | AttenGpKa training set | 0 » -1 |