Molecule ID: mol6636
SMILES: NCCc1nc[nH]c1I
InChI: InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.89 | IUPAC digitized pKa | 2 » 1 |
| 4.06 | IUPAC digitized pKa | 2 » 1 |
| 4.06 | OCHEM | 2 » 1 |
| 4.06 | OCHEM | 2 » 1 |
| 4.17 | IUPAC digitized pKa | 2 » 1 |
| 4.21 | IUPAC digitized pKa | 2 » 1 |
| 8.86 | IUPAC digitized pKa | 1 » 0 |
| 9.20 | IUPAC digitized pKa | 1 » 0 |
| 9.20 | OCHEM | 1 » 0 |
| 9.20 | OCHEM | 1 » 0 |
| 9.20 | OCHEM | 1 » 0 |
| 9.52 | IUPAC digitized pKa | 1 » 0 |
| 9.62 | IUPAC digitized pKa | 1 » 0 |
| 11.38 | IUPAC digitized pKa | 0 » -1 |
| 11.38 | IUPAC digitized pKa | 0 » -1 |
| 11.60 | IUPAC digitized pKa | 0 » -1 |
| 11.72 | IUPAC digitized pKa | 0 » -1 |
| 11.88 | IUPAC digitized pKa | 0 » -1 |
| 11.88 | IUPAC digitized pKa | 0 » -1 |
| 11.88 | OCHEM | 0 » -1 |
| 11.88 | OCHEM | 0 » -1 |
| 12.11 | IUPAC digitized pKa | 0 » -1 |
| 12.32 | IUPAC digitized pKa | 0 » -1 |