Molecule ID: mol11810
SMILES: O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI: InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | IUPAC digitized pKa | 2 » 1 |
| 2.00 | QSARToolbox | 2 » 1 |
| 2.53 | QSARToolbox | 0 » -1 |
| 2.53 | IUPAC digitized pKa | 0 » -1 |
| 8.24 | IUPAC digitized pKa | -2 » -3 |
| 9.23 | IUPAC digitized pKa | -3 » -4 |