LogD values

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.





PLEASE HELP!





This is a SOS.





ngupta

HI,





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.





Cheers


Alex

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).





ng

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.





ng

HI,





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





Cheers/Alex