Molecule ID: mol7751
SMILES: Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
InChI: InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.00 | AttenGpKa training set | 1 » 0 |
| 4.63 | IUPAC digitized pKa | 0 » -1 |
| 4.73 | IUPAC digitized pKa | 0 » -1 |
| 4.77 | AttenGpKa training set | 0 » -1 |
| 4.80 | OCHEM | 0 » -1 |
| 4.80 | OCHEM | 0 » -1 |
| 4.80 | OCHEM | 0 » -1 |
| 8.72 | IUPAC digitized pKa | -1 » -2 |
| 8.99 | IUPAC digitized pKa | -1 » -2 |
| 9.15 | AttenGpKa training set | -1 » -2 |
| 9.30 | OCHEM | -1 » -2 |