Molecule ID: mol29702
SMILES: CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
InChI: InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.69 | AttenGpKa training set | 0 » -1 |
| 10.16 | AttenGpKa training set | -1 » -2 |