Molecule ID: mol8598
SMILES: CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
InChI: InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.30 | IUPAC digitized pKa | 1 » 0 |
| 2.30 | OCHEM | 1 » 0 |
| 2.30 | OCHEM | 1 » 0 |
| 2.30 | OCHEM | 1 » 0 |
| 2.30 | AttenGpKa training set | 1 » 0 |
| 4.90 | IUPAC digitized pKa | 0 » -1 |
| 4.90 | OCHEM | 0 » -1 |
| 4.90 | OCHEM | 0 » -1 |
| 4.90 | AttenGpKa training set | 0 » -1 |