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TFA salts [message #949]

Sun, 14 June 2020 04:17

guyklx
Messages: 1
Registered: June 2020
Location: Australia

Junior Member

Hi,
When copying SMILES codes for a TFA salt from ChemDraw to DW, it appears like so:
index.php?t=getfile&id=209&private=0

Without the charges.

In terms of calculating chemical properties in DW (logP, PSA) for salts, should the structure be edited manually in DW to look like this?:
index.php?t=getfile&id=210&private=0

How exactly should I account for ion pairing in DW?

Thanks for your help,
Guy

Attachment: fromChemDraw.PNG
(Size: 4.96KB, Downloaded 1178 times)
Attachment: editedDW.PNG
(Size: 5.11KB, Downloaded 1256 times)

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[Message index]

		TFA salts By: guyklx on Sun, 14 June 2020 04:17
		Re: TFA salts By: thomas on Mon, 15 June 2020 22:07
		Re: TFA salts By: nbehrnd on Mon, 15 June 2020 22:50

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