Molecule ID: mol3098
SMILES: NCCOCCSCCN
InChI: InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.24 | IUPAC digitized pKa | 2 » 1 |
| 8.54 | QSARToolbox | 2 » 1 |
| 8.54 | IUPAC digitized pKa | 2 » 1 |
| 8.68 | AttenGpKa training set | 2 » 1 |
| 8.80 | OCHEM | 2 » 1 |
| 8.81 | IUPAC digitized pKa | 2 » 1 |
| 8.81 | QSARToolbox | 2 » 1 |
| 9.14 | IUPAC digitized pKa | 2 » 1 |
| 9.16 | OCHEM | 2 » 1 |
| 9.18 | IUPAC digitized pKa | 2 » 1 |
| 9.46 | IUPAC digitized pKa | 2 » 1 |
| 9.46 | QSARToolbox | 2 » 1 |
| 9.60 | AttenGpKa training set | 2 » 1 |
| 9.74 | QSARToolbox | 1 » 0 |
| 9.74 | IUPAC digitized pKa | 1 » 0 |
| 10.08 | IUPAC digitized pKa | 1 » 0 |