Molecule ID: mol32048

SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)Nc3ccccc3)CC[C@]12O

InChI: InChI=1S/C27H40N4O2/c1-25-13-11-21(32)16-18(25)8-9-23-22(25)12-14-26(2)19(10-15-27(23,26)33)17-29-31-24(28)30-20-6-4-3-5-7-20/h3-7,17-19,21-23,32-33H,8-16H2,1-2H3,(H3,28,30,31)/b29-17+/t18-,19-,21+,22+,23-,25+,26-,27+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization