Molecule ID: mol29450
SMILES: CC(=O)NCCC(=O)NC(CS)C(=O)O
InChI: InChI=1S/C8H14N2O4S/c1-5(11)9-3-2-7(12)10-6(4-15)8(13)14/h6,15H,2-4H2,1H3,(H,9,11)(H,10,12)(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.16 | AttenGpKa training set | 0 » -1 |
| 9.74 | AttenGpKa training set | -1 » -2 |