Molecule ID: mol3913
SMILES: COC(=O)CCCc1c[nH]cn1
InChI: InChI=1S/C8H12N2O2/c1-12-8(11)4-2-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.48 | IUPAC digitized pKa | 1 » 0 |
| 6.48 | QSARToolbox | 1 » 0 |
| 6.65 | OCHEM | 1 » 0 |
| 6.82 | IUPAC digitized pKa | 1 » 0 |
| 6.82 | QSARToolbox | 1 » 0 |
| 7.30 | IUPAC digitized pKa | 1 » 0 |
| 7.30 | QSARToolbox | 1 » 0 |
| 7.30 | QSARToolbox | 1 » 0 |
| 7.33 | OCHEM | 1 » 0 |
| 7.33 | Datawarrior | 1 » 0 |
| 7.51 | AttenGpKa training set | 1 » 0 |