Molecule ID: mol2546
SMILES: O=C(O)CNC(=O)c1ccccc1
InChI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.59 | IUPAC digitized pKa | 0 » -1 |
| 3.61 | QSARToolbox | 0 » -1 |
| 3.61 | QSARToolbox | 0 » -1 |
| 3.61 | QSARToolbox | 0 » -1 |
| 3.61 | QSARToolbox | 0 » -1 |
| 3.62 | QSARToolbox | 0 » -1 |
| 3.62 | OCHEM | 0 » -1 |
| 3.62 | Hunt | 0 » -1 |
| 3.63 | AttenGpKa training set | 0 » -1 |
| 3.66 | QSARToolbox | 0 » -1 |
| 3.66 | QSARToolbox | 0 » -1 |
| 3.70 | QSARToolbox | 0 » -1 |
| 3.80 | QSARToolbox | 0 » -1 |
| 4.68 | QSARToolbox | 0 » -1 |
| 4.68 | QSARToolbox | 0 » -1 |