Molecule
ID:95111
General Information
Molecular Formula
C₈H₅F₁₁O₂
Molecular Mass
342.1065352
Exact Mass
342.01138982
Charge
0
InChI
InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)
InChIKey
ABFCFCPCGMHSRX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O=C(CCC(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)O
Calculated Properties
JChem
Acid pKa
0.7242042
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.19862941
LogD (pH = 7.4)
0.17499009
Log P
3.7041478
Molar Refractivity
41.7405
Polarizability
16.055273
Polar Surface Area
37.3
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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