Molecule ID: mol17701

SMILES: CCOc1ccc(CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1

InChI: InChI=1S/C27H32N8O4/c1-4-20-22-23(34(3)32-20)26(37)31-24(30-22)19-13-17(6-7-21(19)39-5-2)12-16-8-10-35(11-9-16)27-28-14-18(15-29-27)25(36)33-38/h6-7,13-16,38H,4-5,8-12H2,1-3H3,(H,33,36)(H,30,31,37)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
7.85 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization