Molecule ID: mol29483
SMILES: NCC(=O)NC(CSSCC(NC(=O)CN)C(=O)O)C(=O)O
InChI: InChI=1S/C10H18N4O6S2/c11-1-7(15)13-5(9(17)18)3-21-22-4-6(10(19)20)14-8(16)2-12/h5-6H,1-4,11-12H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.71 | AttenGpKa training set | 1 » 0 |
| 2.71 | AttenGpKa training set | 1 » 0 |
| 7.94 | AttenGpKa training set | 0 » -1 |
| 7.94 | AttenGpKa training set | 0 » -1 |