Molecule

ID:100508

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅F₆NO
Molecular Mass
281.1539192
Exact Mass
281.02753311
Charge
0
InChI
InChI=1S/C11H5F6NO/c12-10(13,14)7-3-6(9(19)1-2-18)4-8(5-7)11(15,16)17/h3-5H,1H2
InChIKey
GFZFAQOKWZGMQL-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
N#CCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.481773
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2367675
LogD (pH = 7.4)
3.236764
Log P
3.2367675
Molar Refractivity
53.7316
Polarizability
18.634716
Polar Surface Area
40.86
Rotatable Bonds
4
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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