Molecule ID: mol3045
SMILES: CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
InChI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.72 | OCHEM | 1 » 0 |
| 7.72 | OCHEM | 1 » 0 |
| 7.72 | OCHEM | 1 » 0 |
| 7.72 | AvLiLuMoVe | 1 » 0 |