Molecule ID: mol5174

SMILES: COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341

InChI: InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.25 QSARToolbox 1 » 0
8.68 QSARToolbox 1 » 0
8.71 Datawarrior 1 » 0
8.75 IUPAC digitized pKa 1 » 0
8.75 OCHEM 1 » 0
8.75 OCHEM 1 » 0
8.75 OCHEM 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization