Molecule ID: mol17606

SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC

InChI: InChI=1S/C30H53N3O6/c1-20(2)23(16-22-10-11-27(38-8)28(17-22)39-15-9-14-37-7)18-25(31)26(34)19-24(21(3)4)30(36)32-13-12-29(35)33(5)6/h10-11,17,20-21,23-26,34H,9,12-16,18-19,31H2,1-8H3,(H,32,36)/t23-,24-,25-,26-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.70 Baltruschat ChEMBL 2 » 1
9.40 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization