Molecular refractivity

Molecular refractivity. Molecular refractivity is an additive quantity which is often used to assist in determining molecular structures via the Lorentz-Lorentz equation. This generally gives good agreement between values derived from experimental measurements of density and refractive index and values... 

Refractivity, molecular, and polarizability, 3, 1 Relaxation, nuclear magnetic, recent problems and progress, 16, 239 The role of pre-association in Br /Snsted acid-catalyzed decarboxylation and related processes, 44, 357... 

Reactivity indices in conjugated molecules, 4, 73 Refractivity, molecular, and polarizability, 3, 1... 

Melting point Specific gravity Index of refraction Molecular volume Molar heat of combustion Specific rotation... 

Fig. 22.4 Molecular properties can be divided into experimental (subdivided into biological and physicochemical) and in silico (subdivided into structural and substructural) properties, physicochemical and biological properties. Examples of experimental data are IC50 (binding affinity), MIC (antibacterial minimum inhibition concentration), LD50 (lethal dose), Vd (volume of distribution), F% (bioavailability), pKg (ionization constant), log P (partition coefficient from shake flask determination), log kn,(lipophilicity from HPLC measurement), A (hydrogen bond capability), solubility. Examples of calculated properties, either for whole molecule or for substituents or buildings blocks, are MW (molecular weight), MR (molar refractivity), molecular volume, PSA (polar surface area), HA (number of H-bond acceptors), HD (number of H-bond donors), CLOGP (calculated log P values), L (substituent length), B5 (substituent width), cr (Hammett constant), F, R (field and resonance parameters), TT (Hansch constant), f (hydrophobic fragmental constant).

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