Hi, I’ve been experimenting with the add hydrogens appropriate for pH and I get a couple of curious results
obabel -:"NC(=N)c1ccccc1" -osmi -p 7.4 N[C+](=N)c1ccccc1 Should this be [NH3+]C(=N)c1ccccc1 Similarly obabel -:"NC(=N)Nc1ccccc1" -osmi -p 7.4 N[C+](=N)Nc1ccccc1 Should this be [NH3+]C(=N)Nc1ccccc1 obabel -:"Nc1ccccc1" -osmi -p 0.4 Nc1ccccc1 No matter how acid I set the pH aniline (pKa 4.6) is never protonated How does the protonation work? Cheers Chris
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