Molecule ID: mol3101
SMILES: NCCNCc1ccco1
InChI: InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.20 | QSARToolbox | 2 » 1 |
| 6.20 | IUPAC digitized pKa | 2 » 1 |
| 6.20 | IUPAC digitized pKa | 2 » 1 |
| 6.54 | QSARToolbox | 2 » 1 |
| 6.54 | IUPAC digitized pKa | 2 » 1 |
| 6.54 | IUPAC digitized pKa | 2 » 1 |
| 6.56 | OCHEM | 2 » 1 |
| 9.72 | IUPAC digitized pKa | 1 » 0 |
| 9.72 | IUPAC digitized pKa | 1 » 0 |
| 9.72 | QSARToolbox | 1 » 0 |
| 9.80 | OCHEM | 1 » 0 |
| 9.87 | QSARToolbox | 1 » 0 |
| 9.87 | IUPAC digitized pKa | 1 » 0 |
| 9.87 | IUPAC digitized pKa | 1 » 0 |