Molecule ID: mol2585
SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChI: InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.64 | QSARToolbox | 1 » 0 |
| 2.81 | AttenGpKa training set | 1 » 0 |
| 6.50 | QSARToolbox | 0 » -1 |
| 7.00 | Jensen | 0 » -1 |
| 7.30 | QSARToolbox | 0 » -1 |
| 7.58 | AttenGpKa training set | 0 » -1 |