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Hexafluorophosphate - "Inconsistent molecular structure."
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Zoltán

Joined: 20 Jul 2012
Posts: 9

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Link to postPosted: Fri Aug 24, 2012 12:54 pmPost subject: Hexafluorophosphate - "Inconsistent molecular structure." Reply with quote

Hi,

When I try to calculate the logp (or logd, pka etc.) of the molecule Hexafluorophosphate, cxcalc says it's an "Inconsistent molecular structure". Why is that? Bug or feature? :)

cxcalc "F[P-](F)(F)(F)(F)F" logp

F[P-](F)(F)(F)(F)F    1            "logp: Inconsistent molecular structure."
id    logP
1    

Jozsef
ChemAxon personnel
Joined: 25 May 2004
Posts: 568

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Link to postPosted: Fri Aug 24, 2012 1:51 pmPost subject: Reply with quote

Hi,

This is a bug ,not feature. 

The  unusual electron configuration of  the "P" atom is not handled correctly by our valence check method. This is why a warning message is generated and the calculation is cancelled.

We fix this bug asap.

Jozsi

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