Molecule ID: mol16839

SMILES: COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1

InChI: InChI=1S/C27H32N6O2/c1-18(2)31-13-7-8-20(15-31)16-32-26(23-11-6-12-28-19(23)3)29-24-17-33(30-25(24)27(32)34)21-9-5-10-22(14-21)35-4/h5-6,9-12,14,17-18,20H,7-8,13,15-16H2,1-4H3/t20-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
9.70 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization