Molecule ID: mol36111
SMILES: O=C(O)CCN(CCC(=O)O)c1ccc(Br)cc1
InChI: InChI=1S/C12H14BrNO4/c13-9-1-3-10(4-2-9)14(7-5-11(15)16)8-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.91 | QSARToolbox | 1 » 0 |
| 5.52 | QSARToolbox | -1 » -2 |