Molecule ID: mol12300

SMILES: O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O

InChI: InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
-2.00 IUPAC digitized pKa 2 » 1
-0.40 IUPAC digitized pKa 1 » 0
0.30 IUPAC digitized pKa 0 » -1
0.60 IUPAC digitized pKa 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization