Molecule ID: mol5175

SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5

InChI: InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.65 QSARToolbox 1 » 0
8.55 QSARToolbox 1 » 0
8.94 Datawarrior 0 » -1
9.35 IUPAC digitized pKa 0 » -1
9.35 OCHEM 0 » -1
9.35 OCHEM 0 » -1
9.35 OCHEM 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization