openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » Basic Nitrogen (how to see)

Show: Today's Messages :: Polls :: Message Navigator

Re: Basic Nitrogen [message #1034 is a reply to message #1032]

Fri, 07 August 2020 17:14

nbehrnd
Messages: 233
Registered: June 2019

Senior Member

«Basic Nitrogen», as available under Chemistry -> From Chemical Structure -> Calculate
Properties and then index card «Functional Groups» reads that the threshold applied is
a pKa above 7. DW explicitly states that this a rough estimate.

The pKa estimation in the next tab, «Ionization» refers to the ChemAxon method. It is
very likely that this refers to the documentation at

https://docs.chemaxon.com/display/docs/pKa_calculation.html

which include worked examples as well as literature references, too.

Report message to a moderator

[Message index]

		Basic Nitrogen By: sansun on Fri, 07 August 2020 12:43
		Re: Basic Nitrogen By: nbehrnd on Fri, 07 August 2020 17:14
		Re: Basic Nitrogen By: thomas on Fri, 07 August 2020 18:18

Previous Topic:	Splitting column data
Next Topic:	TPSA

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Mon Jun 02 15:08:10 CEST 2025

Total time taken to generate the page: 0.02871 seconds