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S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
byby Stefano MoroStefano MoroMolecular Modeling Section (MMS)Molecular Modeling Section (MMS)
Department of Pharmaceutical and Pharmacological SciencesDepartment of Pharmaceutical and Pharmacological Sciences
University of PadovaUniversity of Padova©2016©2016
FirstFirst ofof all,all, drawdraw youryour structurestructure……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
FirstFirst ofof all,all, drawdraw youryour structurestructure……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
ButBut youyou cancan dodo severalseveral otherother
interestinginteresting thingsthings::
Molecular Formula: C13H11FFormula Weight: 186.2248432Composition: C(83.84%) H(5.95%) F(10.20%)Molar Refractivity: 55.66 ± 0.3 cm3
Molar Volume: 175.2 ± 3.0 cm3
Parachor: 425.4 ± 4.0 cm3
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
Parachor: 425.4 ± 4.0 cmIndex of Refraction: 1.548 ± 0.02Surface Tension: 34.7 ± 3.0 dyne/cmDensity: 1.062 ± 0.06 g/cm3
Dielectric Constant: Not availablePolarizability: 22.06 ± 0.5 10-24cm3
RDBE: 8Monoisotopic Mass: 186.084479 DaNominal Mass: 186 DaAverage Mass: 186.2248 DaM+: 186.08393 DaM-: 186.085027 Da[M+H]+: 187.091755 Da[M+H]-: 187.092852 Da[M-H]+: 185.076105 Da[M-H]-: 185.077202 Da
ButBut youyou cancan dodo severalseveral otherother
interestinginteresting thingsthings::
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
Now,Now, wewe cancan downloaddownload VEGAVEGA……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
HereHere isis VEGA!VEGA!
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
HereHere isis VEGA!VEGA!
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
HereHere isis VEGA!VEGA!
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S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
andand herehere ourour reportreport……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
andand herehere ourour reportreport……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
andand herehere ourour reportreport……
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
……againagain::
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x
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
……againagain::
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy
EnjoyEnjoy youryour predictionspredictions…… butbut cumcumgranumgranum salissalis !!!!!!
S. MORO – SSVGRCMM S Confidential and Property of ©2012 Molecular Modeling Section
Dept. Pharmaceutical and Pharmacological Sciences –University of Padova - Italy