calculation of LogP value for tautomer structure

User 247a2c5018

16-03-2009 10:08:52

Dear support,

I have 2 tautomers structures (see attached file).

Why I have not the same calculated LogP value with cxcalc?

User 247a2c5018

16-03-2009 10:15:18

LogP= 3,302 : tautomer1.mol

LogP=3,767 : tautomer2.mol

User 851ac690a0

16-03-2009 17:05:08


The tautomerization option can be invoked in the cxcalc.

"cxcalc logP -M true "your molecule"

The "M" option means that the major tauotmeric form of "your molecule" will be the subject of the logP calculation.

I don't know whether you tried this "M" option or not.

I have tried the "M" option. My conclusion is that the two logP values

will be different either the "M" option is adjusted or not. 

The reason is that the predicted major tautomeric form of "10H-anthracen-9-one" will remain itself.

And the predicted major tauotmeric form of "anthracen-9-ol" will remain itself as well.

So it means that  "10H-anthracene-9-one" and "anthrace-9-ol" are stable

tautomeric structures according to our prediction. This is why their

logP will be different.