Molecule ID: mol17699

SMILES: N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1

InChI: InChI=1S/C23H22N8O6S/c24-23(25)26-10-1-11-38(36,37)29-15-4-2-14(3-5-15)27-22-18-8-6-16(30(32)33)12-20(18)28-21-13-17(31(34)35)7-9-19(21)22/h2-9,12-13,29H,1,10-11H2,(H,27,28)(H4,24,25,26)

Experimental Macro pKa Values

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