Molecule ID: mol37216

SMILES: O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1

InChI: InChI=1S/C48H42N8O12S4/c57-69(58,59)29-25-53-17-9-33(10-18-53)45-37-1-2-38(49-37)46(34-11-19-54(20-12-34)26-30-70(60,61)62)40-5-6-42(51-40)48(36-15-23-56(24-16-36)28-32-72(66,67)68)44-8-7-43(52-44)47(41-4-3-39(45)50-41)35-13-21-55(22-14-35)27-31-71(63,64)65/h1-24H,25-32H2,(H2-3,49,50,51,52,57,58,59,60,61,62,63,64,65,66,67,68)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.01 QSARToolbox 4 » 3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization