Molecule ID: mol5406
SMILES: O=C(O)CCCc1c[nH]cn1
InChI: InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.26 | IUPAC digitized pKa | 1 » 0 |
| 4.26 | Datawarrior | 1 » 0 |
| 4.26 | OCHEM | 1 » 0 |
| 4.26 | QSARToolbox | 1 » 0 |
| 4.26 | QSARToolbox | 1 » 0 |
| 4.43 | IUPAC digitized pKa | 1 » 0 |
| 7.00 | IUPAC digitized pKa | 0 » -1 |
| 7.51 | AttenGpKa training set | 0 » -1 |
| 7.62 | OCHEM | 0 » -1 |
| 7.62 | IUPAC digitized pKa | 0 » -1 |
| 7.62 | Datawarrior | 0 » -1 |