Molecule ID: mol1912
SMILES: O=C(O)CCc1ccc([N+](=O)[O-])cc1
InChI: InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.47 | QSARToolbox | 0 » -1 |
| 4.47 | QSARToolbox | 0 » -1 |
| 4.47 | OCHEM | 0 » -1 |
| 4.47 | OCHEM | 0 » -1 |
| 4.47 | AttenGpKa training set | 0 » -1 |
| 4.51 | OCHEM | 0 » -1 |
| 4.51 | OCHEM | 0 » -1 |
| 4.54 | QSARToolbox | 0 » -1 |
| 4.54 | QSARToolbox | 0 » -1 |
| 4.54 | QSARToolbox | 0 » -1 |
| 4.54 | QSARToolbox | 0 » -1 |
| 4.54 | IUPAC digitized pKa | 0 » -1 |
| 4.54 | Datawarrior | 0 » -1 |
| 4.54 | OCHEM | 0 » -1 |
| 4.54 | Hunt | 0 » -1 |