Basic Calculations

Here we show how to calculate basic properties of molecules using Chemical Terms. The generation of the following three properties will be demonstrated:

• Naming

• Partitioning

• Charge

Naming

We would like to generate names for this molecule:

name()

This function returns the preferred IUPAC name of the molecule: 2-(acetyloxy)benzoic acid .

traditionalName()

According to this function, our example molecule is the well-known aspirin .

Partitioning

We would like to calculate the logP and logD of the aspirine. To do this we use the following function:

logP()

The calculation returns 1.24 as the logP of the input molecule.

Then to calculate the logD on physiological pH we use the following Chemical Terms function:

logD('7.4')

The result in this case will be -2.29 .

Charge

As a third example we would like to calculate the partial charges of the aspirine molecule. To do this we use the following function:

charge()

The calculation returns the following numbers:

0,02;0,16;-0,25;-0,14;0,05;-0;-0,03;-0,05;0;0,03;0,1;-0,22;-0,26