Molecule

ID:95759

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉ClF₆N₄O
Molecular Mass
422.7122792
Exact Mass
422.03690793
Charge
0
InChI
InChI=1S/C16H9ClF6N4O/c1-27-13(17)10(12(25-27)16(21,22)23)6-7-11-24-14(26-28-11)8-2-4-9(5-3-8)15(18,19)20/h2-7H,1H3
InChIKey
MXEUVPHEEBOJKY-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1Cl)/C=C/c1onc(n1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1c(c(c(n1C)Cl)/C=C/c1nc(no1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.6518335
LogD (pH = 7.4)
5.651834
Log P
5.651834
Molar Refractivity
112.2268
Polarizability
32.055008
Polar Surface Area
56.74
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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