Molecule ID: mol5493
SMILES: Cc1ncc(CO)c(C=O)c1O
InChI: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | QSARToolbox | 1 » 0 |
| 4.20 | IUPAC digitized pKa | 1 » 0 |
| 4.22 | OCHEM | 1 » 0 |
| 4.22 | OCHEM | 1 » 0 |
| 4.23 | IUPAC digitized pKa | 1 » 0 |
| 4.23 | AttenGpKa training set | 1 » 0 |
| 4.23 | QSARToolbox | 1 » 0 |
| 4.23 | QSARToolbox | 1 » 0 |
| 8.66 | QSARToolbox | 0 » -1 |
| 8.66 | IUPAC digitized pKa | 0 » -1 |
| 8.68 | OCHEM | 0 » -1 |
| 8.68 | OCHEM | 0 » -1 |
| 8.70 | QSARToolbox | 0 » -1 |
| 8.70 | QSARToolbox | 0 » -1 |
| 8.70 | IUPAC digitized pKa | 0 » -1 |
| 8.70 | AttenGpKa training set | 0 » -1 |
| 13.00 | IUPAC digitized pKa | -1 » -2 |
| 13.00 | QSARToolbox | -1 » -2 |