LogD values

User 472587a998

04-04-2008 07:49:17

I have downloaded jchem-5_0_02_1-windows (Academic Package). I want to use it for obtaining LogD values of about 8-10 molecules. I am not at all conversant with the chemcal softwares in general. I shall be obliged if someone in the forum calculates LogD values of the desired molecules. I can provide the schematics for the molecules.


This is a SOS.


ChemAxon b124dd5f17

04-04-2008 10:56:49


I moved your post here - it is in a more relevant location to others visiting the site.

I think it would be better to figure out how to do the logP calculation, I think it is very straightforward in Marvin, and that would save you time next time.

Can you open MarvinSketch, draw the molecule and then see the "Tools" menu - choose the "Patritioning" and then select the conditions for the log P calculation. If you look for numerical data you might want to uncheck "View in MarvinSpace" and then "OK". Repeat this for all your molecules - tho if a small set you can calculate several molecules at the same time - but you need to scroll the results window to see the different results.

If you need help drawing the structure please see the MarvinSketch User Guide - notice working with logD calculation is also covered there also.



User 472587a998

06-04-2008 12:36:30

Dear Alex:

Thanks for moving my requet to the appropriate location and for the useful suggestions. I shall try these and then return to the forum (please note that this is the first forum I have joined and so I may be putting my reply at an incorrect place).


User 472587a998

10-04-2008 09:53:26

Dear Alex:

I could draw the structures using MarvinSketch following your expert suggestions. In 'Tools' menu, I could click 'IUPAC name' and get the desired results without any problem.

However, when I clicked for 'Partitioning' followed by 'LogP', following 'Error' message flashed on the screen:

"No valid license has been found for Partitioning Plugin Group. Please contact sales _at_ chemaxon.com to obtain the corresponding license.

Students and academic researchers are entitled of free use through our Academic Package, for more information please visit: http://www.chemaxon.com/acpack_conditions.html"

I am not clear since I have downloaded the Academic Package using valid 'log in', that allows me to join this Forum! Do I NEED TO HAVE SOMETHING MORE - SUCH AS LICENSE KEYS ETC.?

Please help.


ChemAxon b124dd5f17

11-04-2008 11:58:47


There is no version of the software for academic users - it is the same software as all others download.

You are right - to use the functionality as a free academic package user you need to apply for the Academic Package to get the key file. Please see this post for instructions.

Sorry for the misunderstandings