Molecule
ID:93565
General Information
Molecular Formula
C₁₂H₅F₁₇O₂
Molecular Mass
504.1397544
Exact Mass
504.00180914
Charge
0
InChI
InChI=1S/C12H5F17O2/c1-3(30)2-4(31)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H2,1H3
InChIKey
LOPUACNVJXKLKA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O=C(CC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
1.5487045
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.249333
LogD (pH = 7.4)
3.1817842
Log P
6.3649616
Molar Refractivity
59.7762
Polarizability
23.037205
Polar Surface Area
34.14
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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