Molecule

ID:95583

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇Cl₃F₆N₂O₂
Molecular Mass
455.5669992
Exact Mass
453.94772983
Charge
0
InChI
InChI=1S/C14H7Cl3F6N2O2/c15-10(11(16)17)12(26)27-25-9(24)2-1-6-3-7(13(18,19)20)5-8(4-6)14(21,22)23/h1-5H,(H2,24,25)
InChIKey
FDDFINZVQSMYCF-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\OC(=O)C(=C(Cl)Cl)Cl)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
N(=C(\C=C\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N)/OC(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.410455
LogD (pH = 7.4)
5.427071
Log P
5.427287
Molar Refractivity
99.7634
Polarizability
32.22086
Polar Surface Area
64.68
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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