Molecule ID: SM06
SMILES: O=C(Nc1cccc2cccnc12)c1cncc(Br)c1
InChI: InChI=1S/C15H10BrN3O/c16-12-7-11(8-17-9-12)15(20)19-13-5-1-3-10-4-2-6-18-14(10)13/h1-9H,(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.03 | SAMPL6 | 1 » 0 |
| 11.74 | SAMPL6 | 0 » -1 |