Molecule ID: mol20392
SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChI: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.53 | OCHEM | 1 » 0 |
| 2.55 | Baltruschat ChEMBL | 1 » 0 |
| 2.57 | AttenGpKa training set | 1 » 0 |
| 3.20 | OCHEM | 1 » 0 |
| 6.30 | QSARToolbox | 0 » -1 |
| 7.11 | AttenGpKa training set | 0 » -1 |
| 7.14 | OCHEM | 0 » -1 |
| 9.70 | QSARToolbox | -1 » -2 |