LogP of hydrogen atoms

User 73d6cebede

24-11-2015 07:54:38

I used cxcalc to calculate logP.But from the result,incremental logP on H atoms was not included.Is it possible to add hydrogen by using the command - cxcalc?

ChemAxon d51151248d

24-11-2015 13:48:52

Hi, 


The increments that you showed in your example are the sum of the H and non-H atomic increments. So in the case of ethanol, the increment 0.44 of the CH3 group is the sum of the increments of the C and the 3 H atoms. However, you can't get the individual increments of the Hs back currently.


Can I ask why would that be important for you?


Thank you,


Daniel

User 73d6cebede

25-11-2015 01:57:33

Thank you for your reply.I'd like to caculate the SIRMS descriptors on the basis of the increments of every atom in ethanol.Can you tell me how can I get the individual increment by using the command - cxcalc?

ChemAxon d51151248d

25-11-2015 10:05:34

Hi, 


Atomic increment of logP values are only calculated for non-H atoms. The logP increments of the H atoms are added to the increments of the non-H atoms they are attached to.


Daniel