Molecule ID: mol31829

SMILES: CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4

InChI: InChI=1S/C18H25NO3/c1-19(2)10-9-18-12-5-3-11-4-7-13(20)16(15(11)18)22-17(18)14(21)8-6-12/h4,7,12,14,17,20-21H,3,5-6,8-10H2,1-2H3/t12-,14+,17+,18+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization