Molecule ID: mol25039

SMILES: O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1

InChI: InChI=1S/C24H14N6O12/c31-21-13(7-14(27(35)36)9-18(21)29(39)40)4-3-12-2-1-11-5-6-16(24(34)20(11)22(12)32)25-26-17-8-15(28(37)38)10-19(23(17)33)30(41)42/h1-10,31-34H/b4-3+,26-25+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization