Molecule ID: mol307

SMILES: O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21

InChI: InChI=1S/C22H21BrN2O2/c23-16-10-8-15(9-11-16)20-19-18(17-7-4-12-24(17)20)21(26)25(22(19)27)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-20H,4,7,12-13H2/t17-,18-,19-,20-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.20 OCHEM 1 » 0
5.20 Settimo 1 » 0
5.20 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization