Molecule ID: mol17676

SMILES: NCCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1

InChI: InChI=1S/C27H31N5O4S/c28-17-7-3-1-2-4-8-18-37(35,36)31-21-13-11-20(12-14-21)29-27-23-9-5-6-10-25(23)30-26-19-22(32(33)34)15-16-24(26)27/h5-6,9-16,19,31H,1-4,7-8,17-18,28H2,(H,29,30)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.35 Baltruschat ChEMBL 2 » 1
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Charge States and Microspecies Visualization