Molecule

ID:9756

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅F₁₅O₂
Molecular Mass
454.132248
Exact Mass
454.0050027
Charge
0
InChI
InChI=1S/C11H5F15O2/c1-2-4(27)28-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2
InChIKey
YSQGYEYXKXGAQA-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O=C(C=C)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.0711274
LogD (pH = 7.4)
6.0711274
Log P
6.0711274
Molar Refractivity
55.5186
Polarizability
21.390066
Polar Surface Area
26.3
Rotatable Bonds
10
Lipinski's Rule of Five
false
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
References
Bioactivity
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