Molecule

ID:95233

General Information
Structure
Molecular Formula
C₁₄H₁₁Cl₃F₃N₃O₄
Molecular Mass
448.6090496
Exact Mass
446.97672355
Charge
0
InChI
InChI=1S/C14H11Cl3F3N3O4/c1-3-26-12(24)7-4-6(5(2)22-9(7)14(18,19)20)11(21)23-27-13(25)8(15)10(16)17/h4H,3H2,1-2H3,(H2,21,23)
InChIKey
QUOFADZRYHYPIS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(/C(=N/OC(=O)C(=C(Cl)Cl)Cl)/N)c(nc1C(F)(F)F)C
Isomeric Smiles
n1c(c(cc(c1C)/C(=N/OC(=O)C(=C(Cl)Cl)Cl)/N)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.7038805
LogD (pH = 7.4)
3.7040124
Log P
3.704014
Molar Refractivity
102.8805
Polarizability
34.525772
Polar Surface Area
103.87
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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