Plug-Ins

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JCChargeImage

Displays partial charge value of each atom.

JCHBDAImage

Displays atomic hydrogen bond donor and acceptor multiplicity.

JCHuckelAnalysisImage

Localization energies L(+) and L(-) for electrophilic and nucleophilic attack at an aromatic center are calculated by the Huckel method. The smaller L(+) or L(-) means more reactive atomic location. Order of atoms in E(+) or in Nu(-) attack are adjusted according to their localization energies. The total pi energy, the pi electron density and the total electron density are also calculated by the Huckel method.

JClogPImage

Atomic contribution to logP.

JCOrbitalElectroNegativityImage

Orbital electronegativity is the measure of the ability of atoms to attract electrons in the context of chemical bonds and is calculated from the partial charge distribution of atoms.

JCpKaImage

Displays  the pKa values of all proton gaining or loosing atoms on the basis of the partial charge distribution.

JCPolarizabilityImage

Displays atomic polarizability values.

JCRefractivityImage

Displays refractivity values with the structure.

 

JCStericHindranceImage

Returns steric hindrance values on each atom in the image of the input molecule.

 

JCStericEffectImage

Returns steric effect index values on each atom in the image of the input molecule.

 

 

 


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