Molecule ID: mol38002

SMILES: COc1c(O)ccc2c1C[N+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4

InChI: InChI=1S/C20H21NO4/c1-21-6-5-13-8-18-19(25-11-24-18)9-14(13)16(21)7-12-3-4-17(22)20(23-2)15(12)10-21/h3-4,8-9,16H,5-7,10-11H2,1-2H3/p+1/t16-,21?/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.45 QSARToolbox 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization