Molecule ID: mol17852

SMILES: O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc(NCCN3CCOCC3)n2)cc1

InChI: InChI=1S/C21H31N9O4/c31-30(32)18-3-1-17(2-4-18)24-21-26-19(22-5-7-28-9-13-33-14-10-28)25-20(27-21)23-6-8-29-11-15-34-16-12-29/h1-4H,5-16H2,(H3,22,23,24,25,26,27)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.26 Baltruschat ChEMBL 4 » 3
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Charge States and Microspecies Visualization