Molecule ID: mol4372
SMILES: O=S(=O)(O)c1cc(Br)c(O)c2ncccc12
InChI: InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.51 | IUPAC digitized pKa | 0 » -1 |
| 2.51 | OCHEM | 0 » -1 |
| 2.51 | OCHEM | 0 » -1 |
| 3.22 | IUPAC digitized pKa | 0 » -1 |
| 6.70 | IUPAC digitized pKa | -1 » -2 |
| 6.93 | IUPAC digitized pKa | -1 » -2 |