Molecule ID: mol14865
SMILES: O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
InChI: InChI=1S/C10H12N2O6/c13-5-8(10(15)16)11-4-6-3-7(12(17)18)1-2-9(6)14/h1-3,8,11,13-14H,4-5H2,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.15 | Datawarrior | 1 » 0 |
| 2.15 | OCHEM | 1 » 0 |
| 6.15 | Datawarrior | 0 » -1 |
| 9.75 | Datawarrior | -1 » -2 |
| 9.75 | OCHEM | -1 » -2 |
| 9.75 | QSARToolbox | -1 » -2 |