Hexafluorophosphate - "Inconsistent molecular structure."

User d664bc87ea

24-08-2012 11:54:50


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

User 851ac690a0

24-08-2012 12:51:10


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.