Molecule ID: mol2314
SMILES: CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI: InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.83 | Hunt | 0 » -1 |
| 2.90 | AttenGpKa training set | 0 » -1 |
| 3.09 | QSARToolbox | 0 » -1 |