Molecule ID: mol11590
SMILES: O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
InChI: InChI=1S/C11H12N2O7/c14-9-2-1-8(13(19)20)3-7(9)4-12(5-10(15)16)6-11(17)18/h1-3,14H,4-6H2,(H,15,16)(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.40 | IUPAC digitized pKa | 0 » -1 |
| 2.40 | Datawarrior | 0 » -1 |
| 2.40 | QSARToolbox | 0 » -1 |
| 2.40 | OCHEM | 0 » -1 |
| 6.18 | QSARToolbox | -1 » -2 |
| 6.18 | IUPAC digitized pKa | -1 » -2 |
| 6.18 | Datawarrior | -1 » -2 |
| 10.22 | IUPAC digitized pKa | -2 » -3 |
| 10.22 | Datawarrior | -2 » -3 |
| 10.22 | OCHEM | -2 » -3 |