Molecule ID: mol29484
SMILES: NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O
InChI: InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.12 | AttenGpKa training set | 1 » 0 |
| 3.12 | AttenGpKa training set | 1 » 0 |
| 6.36 | AttenGpKa training set | 0 » -1 |
| 6.95 | AttenGpKa training set | 0 » -1 |