Molecule ID: mol26575
SMILES: CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)O)Nc2ccc(S(=O)(=O)[O-])cc21
InChI: InChI=1S/C28H30N2O5S2/c1-28(2)21-19-20(37(33,34)35)16-17-22(21)29-25(28)13-5-3-6-14-26-30(18-10-4-7-15-27(31)32)23-11-8-9-12-24(23)36-26/h3,5-6,8-9,11-14,16-17,19H,4,7,10,15,18H2,1-2H3,(H2,31,32,33,34,35)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.85 | AttenGpKa training set | 0 » -1 |