Molecule ID: mol17691

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

InChI: InChI=1S/C25H27N7O4S/c26-25(27)28-14-4-1-5-15-37(35,36)31-18-10-8-17(9-11-18)29-24-20-6-2-3-7-22(20)30-23-16-19(32(33)34)12-13-21(23)24/h2-3,6-13,16,31H,1,4-5,14-15H2,(H,29,30)(H4,26,27,28)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.36 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization