nametit

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for nametit are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is nametit?

The molecule nametit presents a molecular formula of mf and its IUPAC name is iupacs.

3D structure

Cartesian coordinates

Geometry of nametit in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

nametit inchikey chemical compound 2D structure molecule svg
nametit

 

Molecule descriptors

 
IUPAC namenametit
InChI codeinchi
InChI Keyinchikey
SMILESismiles

Physico-Chemical properties

IUPAC nameiupacs
Molecular formulamf
Molecular weightmw
Melting point (ºC)mp
Boiling point (ºC)bp
Density (g/cm3)density
Molar refractivitymolref
LogPxlogp
Topological polar surface areatpsa

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.