Molecule

ID:96058

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉Cl₂F₆NO
Molecular Mass
416.1451792
Exact Mass
414.99653859
Charge
0
InChI
InChI=1S/C16H9Cl2F6NO/c17-12-4-2-1-3-11(12)13(18)14(26)25-10-6-8(15(19,20)21)5-9(7-10)16(22,23)24/h1-7,13H,(H,25,26)
InChIKey
MZIMQOGLWFBAPN-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1Cl)Cl)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(c1ccccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
12.744326
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.044471
LogD (pH = 7.4)
6.0444694
Log P
6.0444713
Molar Refractivity
86.7843
Polarizability
31.189941
Polar Surface Area
29.1
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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