Molecule ID: mol26576
SMILES: CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChI: InChI=1S/C27H30N2O6S2/c1-6-29-23-15-13-19(37(33,34)35)17-21(23)27(4,5)25(29)11-9-7-8-10-24-26(2,3)20-16-18(36(30,31)32)12-14-22(20)28-24/h7-17H,6H2,1-5H3,(H,30,31,32)(H,33,34,35)/b9-7+,10-8+,25-11+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.40 | AttenGpKa training set | -1 » -2 |