Molecule ID: mol6635
SMILES: NCCc1nc(I)[nH]c1I
InChI: InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.12 | IUPAC digitized pKa | 2 » 1 |
| 2.25 | IUPAC digitized pKa | 2 » 1 |
| 2.31 | IUPAC digitized pKa | 2 » 1 |
| 2.31 | OCHEM | 2 » 1 |
| 2.31 | OCHEM | 2 » 1 |
| 2.38 | IUPAC digitized pKa | 2 » 1 |
| 2.44 | IUPAC digitized pKa | 2 » 1 |
| 2.51 | IUPAC digitized pKa | 2 » 1 |
| 7.93 | IUPAC digitized pKa | 1 » 0 |
| 8.08 | IUPAC digitized pKa | 1 » 0 |
| 8.20 | IUPAC digitized pKa | 1 » 0 |
| 8.20 | OCHEM | 1 » 0 |
| 8.20 | OCHEM | 1 » 0 |
| 8.20 | OCHEM | 1 » 0 |
| 8.29 | IUPAC digitized pKa | 1 » 0 |
| 8.45 | IUPAC digitized pKa | 1 » 0 |
| 8.52 | IUPAC digitized pKa | 1 » 0 |
| 9.72 | IUPAC digitized pKa | 0 » -1 |
| 9.97 | IUPAC digitized pKa | 0 » -1 |
| 10.11 | IUPAC digitized pKa | 0 » -1 |
| 10.11 | OCHEM | 0 » -1 |
| 10.11 | OCHEM | 0 » -1 |
| 10.28 | IUPAC digitized pKa | 0 » -1 |
| 10.47 | IUPAC digitized pKa | 0 » -1 |
| 10.58 | IUPAC digitized pKa | 0 » -1 |