Molecule ID: mol17604

SMILES: COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC

InChI: InChI=1S/C31H55N3O5/c1-20(2)24(16-22-12-13-28(39-8)23(15-22)11-9-10-14-38-7)17-26(32)27(35)18-25(21(3)4)29(36)34-19-31(5,6)30(33)37/h12-13,15,20-21,24-27,35H,9-11,14,16-19,32H2,1-8H3,(H2,33,37)(H,34,36)/t24-,25-,26-,27-/m0/s1

Experimental Macro pKa Values

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