Molecule ID: mol31049
SMILES: O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
InChI: InChI=1S/C28H20N4O12/c33-25-13-1-14-6-22(30(39)40)8-16(26(14)34)3-18-10-24(32(43)44)12-20(28(18)36)4-19-11-23(31(41)42)9-17(27(19)35)2-15(25)7-21(5-13)29(37)38/h5-12,33-36H,1-4H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.00 | AttenGpKa training set | 0 » -1 |
| 10.30 | AttenGpKa training set | -2 » -3 |
| 10.30 | QSARToolbox | -2 » -3 |
| 13.00 | QSARToolbox | -2 » -3 |
| 13.00 | AttenGpKa training set | -2 » -3 |
| 14.00 | AttenGpKa training set | -2 » -3 |