Molecule ID: mol30221
SMILES: CC(=O)OC1=C(C#N)C(=O)C2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4C(C)(O)C3C(OC(C)=O)C2C1N(C)C
InChI: InChI=1S/C34H32N2O13S/c1-16(37)46-29-20(15-35)31(41)34(43)26(27(29)36(5)6)30(47-17(2)38)25-24(32(34)48-18(3)39)28(40)23-21(33(25,4)42)13-10-14-22(23)49-50(44,45)19-11-8-7-9-12-19/h7-14,25-27,30,42-43H,1-6H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.30 | AttenGpKa training set | 1 » 0 |