Molecule ID: mol321

SMILES: CC(C)[C@@H]1C2[C@H](C(=O)N1CC1=CCC(Cl)C=C1)[C@H](C1C=CC(C#N)=CC1)N1CCC[C@@H]21

InChI: InChI=1S/C26H32ClN3O/c1-16(2)24-22-21-4-3-13-29(21)25(19-9-5-17(14-28)6-10-19)23(22)26(31)30(24)15-18-7-11-20(27)12-8-18/h5-9,11,16,19-25H,3-4,10,12-13,15H2,1-2H3/t19?,20?,21-,22?,23-,24+,25-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.00 OCHEM 1 » 0
6.00 Settimo 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization