Molecule ID: mol21276

SMILES: CCN(CC)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C

InChI: InChI=1S/C32H44N2O7/c1-7-34(8-2)12-14-39-33-24-15-22-29(3,4)41-25-17-26(35)38-19-32(22,25)21-9-11-30(5)23(31(21,24)6)16-27(36)40-28(30)20-10-13-37-18-20/h10,13,16,18,21-22,25,28H,7-9,11-12,14-15,17,19H2,1-6H3/b33-24-/t21-,22-,25-,28-,30+,31+,32+/m0/s1

Experimental Macro pKa Values

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