Molecule ID: mol62

SMILES: CC(=O)Oc1ccc2c3c1O[C@@H]1C(OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314

InChI: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17?,20+,21-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization