Molecule ID: mol30028

SMILES: COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21

InChI: InChI=1S/C23H30N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,12,14,16-17,19,24H,5-7,10-11H2,1-4H3/t12-,14-,16-,17+,19+/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
15.30 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization