Molecule ID: mol674
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.56 | OCHEM | -1 » -2 |
| 8.56 | Hunt | -1 » -2 |
| 8.56 | Hunt | -1 » -2 |
| 8.70 | OCHEM | -1 » -2 |
| 8.70 | Baltruschat ChEMBL | -1 » -2 |
| 8.70 | Baltruschat ChEMBL | -1 » -2 |
| 8.70 | Baltruschat ChEMBL | -1 » -2 |
| 8.72 | QSARToolbox | -1 » -2 |
| 8.72 | QSARToolbox | -1 » -2 |
| 8.72 | QSARToolbox | -1 » -2 |
| 8.75 | Baltruschat ChEMBL | -1 » -2 |
| 9.28 | QSARToolbox | -2 » -3 |
| 9.28 | QSARToolbox | -2 » -3 |
| 9.28 | QSARToolbox | -2 » -3 |
| 9.46 | QSARToolbox | -2 » -3 |
| 9.46 | QSARToolbox | -2 » -3 |
| 9.46 | QSARToolbox | -2 » -3 |
| 9.70 | QSARToolbox | -2 » -3 |
| 9.70 | QSARToolbox | -2 » -3 |
| 9.70 | QSARToolbox | -2 » -3 |
| 9.70 | QSARToolbox | -2 » -3 |