Molecule ID: mol29479
SMILES: NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.98 | AttenGpKa training set | 2 » 1 |
| 2.12 | QSARToolbox | 2 » 1 |
| 2.12 | QSARToolbox | 2 » 1 |
| 2.12 | QSARToolbox | 2 » 1 |
| 3.49 | AttenGpKa training set | 0 » -1 |
| 3.59 | QSARToolbox | 0 » -1 |
| 8.75 | AttenGpKa training set | -1 » -2 |
| 9.69 | AttenGpKa training set | -2 » -3 |