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Etoricoxib chemistry 2-(6-methylpyrid-3-yl)-3-(4-methylsulfonylphenyl)-5-chloropyridine
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Density 1.3± 0.1g /cm3
Boiling point 510.0±50.0 °C at 760 mmHg
Melting point 134-135°C
Molecular formula C18H15ClN2O2S
Molecular weight 358.842
Flash point 262.2±30.1 °C
Accurate mass 358.054260
PSA 68.30000
LogP 2.21
Appearance character grey white powder
Vapor pressure 0.0±1.3 mmHg at 25°C
Refractive index 1.601
Storage conditions were -20°C Freezer
Molecular structure
1. Molar refractive index: 94.65
2. Molar volume (cm3/mol) : 276.4
3. Isotropic volume (90.2K) : 733.9
4. Surface tension (dyne/cm) : 49.6
5. Polarization (10-24cm3) : 37.52
Computational chemistry
1. Reference value for calculating hydrophobic parameters (XlogP) :3.3
2. Number of hydrogen bond donors :0
3. Number of hydrogen bond receptors :4
4. Number of rotatable bonds :3
5. Number of tautomers: None
6. Topological molecular polar surface area 68.3
7. Number of heavy atoms :24
8. Surface charge :0
9. Complexity :514
10. Number of isotope atoms :0
11. Determine the number of primary constitutive centers :0
12. Number of indeterminate atomic orthotropic centers :0
13. Determine the number of chemical bond constitutive centers :0
14. Number of uncertain bond constitutive centers :0
15. Number of covalent bond units :1
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