Molecule ID: mol15051

SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O

InChI: InChI=1S/C17H19NO4/c1-18-7-6-17-9-3-5-11(20)16(17)22-15-10(19)4-2-8(12(15)17)14(21)13(9)18/h2-5,9,11,13-14,16,19-21H,6-7H2,1H3/t9-,11-,13-,14-,16-,17-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.13 Datawarrior 1 » 0
9.06 Datawarrior 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization