Molecule ID: mol30237

SMILES: Cc1cc(S(=O)(=O)O)cc(C)c1OC1=CC2c3cc4[nH]c(cc5nc(cc6[nH]c(cc(n3)C2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc41

InChI: InChI=1S/C68H56N4O16S4/c1-33-17-45(89(73,74)75)18-34(2)65(33)85-41-9-13-49-53(25-41)61-29-58-50-14-10-42(86-66-35(3)19-46(20-36(66)4)90(76,77)78)26-54(50)63(70-58)31-60-52-16-12-44(88-68-39(7)23-48(24-40(68)8)92(82,83)84)28-56(52)64(72-60)32-59-51-15-11-43(27-55(51)62(71-59)30-57(49)69-61)87-67-37(5)21-47(22-38(67)6)91(79,80)81/h9-32,49,53,70-71H,1-8H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
12.50 AttenGpKa training set -5 » -6
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization