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Aromatic Amines [message #890] Sun, 10 May 2020 05:55 Go to next message
sansun is currently offline  sansun
Messages: 45
Registered: April 2019
Member
I was wondering how DW calculates 'Aromatic Amines' property.
In the attached file, top structures shows 4 Aromatic amines, that I understand.
However, the bottom structure mentions only 2. I thought it should be 3.

index.php?t=getfile&id=183&private=0
Re: Aromatic Amines [message #900 is a reply to message #890] Tue, 12 May 2020 11:51 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 679
Registered: June 2014
Senior Member
Thank you for pointing this out. You are, of course, right that the number of aromatic amine atoms should be three.
I have checked the source code and atom 1 was not counted as amine, because it has a negative neighbour.
In this case one could even argue that the nitrogen has no basicity left, but finally it is an amine even if not basic.
I have changed the logic of the source code. It will be fixed in the next updates.
Re: Aromatic Amines [message #904 is a reply to message #900] Wed, 13 May 2020 15:03 Go to previous message
sansun is currently offline  sansun
Messages: 45
Registered: April 2019
Member
Great! thanks for the clarification.
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