Molecule

ID:8125

General Information
Structure
MolImage
Molecular Formula
C₁₂H₅F₁₇O₂
Molecular Mass
504.1397544
Exact Mass
504.00180914
Charge
0
InChI
InChI=1S/C12H5F17O2/c1-2-3-31-4(30)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/h2H,1,3H2
InChIKey
DCARDCAPXKDJAG-UHFFFAOYSA-N
Canonic Smiles
C=CCOC(=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(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)OCC=C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.6906257
LogD (pH = 7.4)
6.6906257
Log P
6.6906257
Molar Refractivity
60.2617
Polarizability
23.292908
Polar Surface Area
26.3
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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