Molecule ID: mol5321
SMILES: NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O
InChI: InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.97 | IUPAC digitized pKa | 1 » 0 |
| 2.97 | Datawarrior | 1 » 0 |
| 2.97 | QSARToolbox | 1 » 0 |
| 7.05 | Datawarrior | 0 » -1 |
| 7.09 | IUPAC digitized pKa | 0 » -1 |
| 8.47 | IUPAC digitized pKa | -1 » -2 |
| 9.70 | Datawarrior | -1 » -2 |