Molecule ID: mol20754

SMILES: CC1C=CC=C(C#N)[C@@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3

InChI: InChI=1S/C25H24N2/c1-16-6-3-9-19(15-26)23(16)20-10-5-8-18-14-22-25-17(12-13-27(22)2)7-4-11-21(25)24(18)20/h3-11,16,22-23H,12-14H2,1-2H3/t16?,22-,23-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.30 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization