Molecule ID: mol569

SMILES: O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12

InChI: InChI=1S/C24H25Cl2N3O4/c25-21-6-5-17(11-22(21)26)33-16-7-9-29(10-8-16)14-15(30)12-27-24(32)20-13-28-23(31)19-4-2-1-3-18(19)20/h1-6,11,13,15-16,30H,7-10,12,14H2,(H,27,32)(H,28,31)/t15-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization