Molecule ID: mol25035

SMILES: O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O

InChI: InChI=1S/C25H16N4O9/c30-22-15(7-5-13-3-1-2-4-17(13)25(33)34)8-6-14-9-10-18(24(32)21(14)22)26-27-19-11-16(28(35)36)12-20(23(19)31)29(37)38/h1-12,30-32H,(H,33,34)/b7-5+,27-26+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.79 AttenGpKa training set 0 » -1
8.80 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization