Molecule ID: mol3416
SMILES: NCC(O)c1ccc(O)c(O)c1
InChI: InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.55 | AttenGpKa training set | 0 » -1 |
| 8.58 | OCHEM | 0 » -1 |
| 8.72 | AttenGpKa training set | 0 » -1 |
| 8.90 | OCHEM | 0 » -1 |
| 9.00 | OCHEM | 0 » -1 |
| 9.00 | Baltruschat ChEMBL | 0 » -1 |
| 9.70 | QSARToolbox | 0 » -1 |
| 9.72 | AttenGpKa training set | 0 » -1 |
| 12.00 | AttenGpKa training set | -1 » -2 |