Molecule ID: mol2287

SMILES: O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1

InChI: InChI=1S/C26H32Cl2N2O3/c27-23-7-6-22(17-24(23)28)33-21-10-12-29(13-11-21)18-20-8-14-30(15-9-20)25(26(31)32)16-19-4-2-1-3-5-19/h1-7,17,20-21,25H,8-16,18H2,(H,31,32)/t25-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.10 Hunt 2 » 1
3.10 Hunt 2 » 1
9.25 Hunt 0 » -1
9.25 Hunt 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization