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Acidic oxygen [message #1213] Fri, 05 February 2021 06:30 Go to next message
sansun is currently offline  sansun
Messages: 45
Registered: April 2019
Member
While calculating 'Acidic oxygen', DW considers nitro group oxygen as acidic.

Is there a way to avoid this?
Re: Acidic oxygen [message #1214 is a reply to message #1213] Fri, 05 February 2021 07:53 Go to previous messageGo to next message
nbehrnd is currently offline  nbehrnd
Messages: 208
Registered: June 2019
Senior Member
If the NO2 group is going to be exempt from this count because formally there is one positive charge on N and one negative on O, N-oxides (like in pyridine N-oxide) could be considered by analogy, too.
Re: Acidic oxygen [message #1216 is a reply to message #1213] Fri, 05 February 2021 13:25 Go to previous message
thomas is currently offline  thomas
Messages: 648
Registered: June 2014
Senior Member
When I tried to verify, I could confirm with version 5.2.1, but found also that this bug is fixed in the current development version. You may either wait for an official new release, or you may replace your executable with the downloadable patch file(s). You find the links in the small print on the DataWarrior download page after clicking the 'Read and understood' checkbox.

Current version result:

index.php?t=getfile&id=304&private=0
  • Attachment: t.png
    (Size: 22.56KB, Downloaded 382 times)
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