Molecule ID: mol14407
SMILES: O=C1C[C@H]2OCC(S(=O)(=O)O)=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46
InChI: InChI=1S/C21H22N2O5S/c24-18-8-15-19-11-7-17-21(13-3-1-2-4-14(13)23(18)20(19)21)5-6-22(17)9-12(11)16(10-28-15)29(25,26)27/h1-4,11,15,17,19-20H,5-10H2,(H,25,26,27)/t11-,15-,17-,19-,20-,21+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.54 | Datawarrior | 0 » -1 |