Molecule ID: mol37872

SMILES: CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)[N@@+]3(C)[C@H]1O

InChI: InChI=1S/C21H29N2O2/c1-4-11-12-9-15-18-21(13-7-5-6-8-14(13)22(18)2)10-16(17(12)19(21)24)23(15,3)20(11)25/h5-8,11-12,15-20,24-25H,4,9-10H2,1-3H3/q+1/t11-,12+,15+,16+,17?,18+,19-,20+,21-,23+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization