Molecule

ID:95216

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆ClF₆NO
Molecular Mass
317.6148592
Exact Mass
317.00421082
Charge
0
InChI
InChI=1S/C11H6ClF6NO/c12-8-2-1-6(5-7(8)10(13,14)15)19-4-3-9(20)11(16,17)18/h1-5,19H
InChIKey
JSUODYOAKYAFSX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1C(F)(F)F)N/C=C/C(=O)C(F)(F)F
Isomeric Smiles
O=C(C(F)(F)F)/C=C/Nc1cc(c(cc1)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.99293
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.320684
LogD (pH = 7.4)
4.320684
Log P
4.320684
Molar Refractivity
62.5994
Polarizability
21.604979
Polar Surface Area
29.1
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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