Molecule

ID:54386

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅F₄NO
Molecular Mass
231.1464128
Exact Mass
231.03072667
Charge
0
InChI
InChI=1S/C10H5F4NO/c11-8(5-15)9(16)6-2-1-3-7(4-6)10(12,13)14/h1-4,8H
InChIKey
SBDZNEOOJAUVSK-UHFFFAOYSA-N
Canonic Smiles
N#CC(C(=O)c1cccc(c1)C(F)(F)F)F
Isomeric Smiles
C(c1cc(C(=O)C(C#N)F)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
13.807046
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5348525
LogD (pH = 7.4)
2.5348523
Log P
2.5348525
Molar Refractivity
47.404
Polarizability
16.916899
Polar Surface Area
40.86
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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