Molecule ID: mol34647

SMILES: c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2n1)CNCCOCCNC4

InChI: InChI=1S/C36H40N8O2/c1-2-26-6-10-30-22-38-14-18-46-20-16-40-24-32-12-8-28-4-3-27-7-11-31(43-35(27)36(28)44-32)23-39-15-19-45-17-13-37-21-29-9-5-25(1)33(41-29)34(26)42-30/h1-12,37-40H,13-24H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.62 QSARToolbox 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization