Molecule ID: mol5496
SMILES: Cc1ncc(CO)c(CO)c1O
InChI: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.94 | QSARToolbox | 1 » 0 |
| 4.96 | Datawarrior | 1 » 0 |
| 4.96 | OCHEM | 1 » 0 |
| 4.99 | AttenGpKa training set | 1 » 0 |
| 5.00 | IUPAC digitized pKa | 1 » 0 |
| 5.00 | IUPAC digitized pKa | 1 » 0 |
| 5.53 | QSARToolbox | 1 » 0 |
| 5.53 | QSARToolbox | 1 » 0 |
| 8.35 | QSARToolbox | 0 » -1 |
| 8.95 | AttenGpKa training set | 0 » -1 |
| 8.96 | IUPAC digitized pKa | 0 » -1 |
| 8.96 | OCHEM | 0 » -1 |
| 8.96 | OCHEM | 0 » -1 |
| 8.97 | IUPAC digitized pKa | 0 » -1 |
| 8.98 | OCHEM | 0 » -1 |
| 8.98 | QSARToolbox | 0 » -1 |
| 8.98 | QSARToolbox | 0 » -1 |
| 8.98 | Datawarrior | 0 » -1 |