Molecule ID: mol28997
SMILES: O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1
InChI: InChI=1S/C7H8NO6P/c9-7-2-1-6(8(10)11)3-5(7)4-15(12,13)14/h1-3,9H,4H2,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.94 | AttenGpKa training set | 0 » -1 |
| 6.03 | AttenGpKa training set | -1 » -2 |
| 9.10 | AttenGpKa training set | -2 » -3 |