Molecule ID: mol8576
SMILES: O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
InChI: InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.57 | QSARToolbox | -1 » -2 |
| 6.70 | IUPAC digitized pKa | -1 » -2 |
| 6.77 | QSARToolbox | -1 » -2 |
| 6.80 | AttenGpKa training set | -1 » -2 |
| 6.82 | IUPAC digitized pKa | -1 » -2 |
| 7.02 | IUPAC digitized pKa | -1 » -2 |