Molecule ID: mol2336
SMILES: NC1(C(=O)O)CCCCC1
InChI: InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.30 | QSARToolbox | 1 » 0 |
| 2.27 | IUPAC digitized pKa | 1 » 0 |
| 2.41 | IUPAC digitized pKa | 1 » 0 |
| 2.62 | AttenGpKa training set | 1 » 0 |
| 2.65 | OCHEM | 1 » 0 |
| 2.65 | OCHEM | 1 » 0 |
| 2.66 | Datawarrior | 1 » 0 |
| 2.66 | OCHEM | 1 » 0 |
| 2.66 | Hunt | 1 » 0 |
| 2.66 | OCHEM | 1 » 0 |
| 2.66 | QSARToolbox | 1 » 0 |
| 2.66 | QSARToolbox | 1 » 0 |
| 2.66 | OCHEM | 1 » 0 |
| 3.97 | QSARToolbox | 1 » 0 |
| 3.97 | QSARToolbox | 1 » 0 |
| 9.85 | IUPAC digitized pKa | 0 » -1 |
| 10.00 | OCHEM | 0 » -1 |
| 10.02 | Datawarrior | 0 » -1 |
| 10.02 | OCHEM | 0 » -1 |
| 10.03 | OCHEM | 0 » -1 |
| 10.03 | OCHEM | 0 » -1 |
| 10.03 | Hunt | 0 » -1 |
| 10.03 | OCHEM | 0 » -1 |
| 10.03 | AttenGpKa training set | 0 » -1 |
| 10.13 | IUPAC digitized pKa | 0 » -1 |
| 10.46 | OCHEM | 0 » -1 |