Molecule

ID:97948

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅F₁₃O₂
Molecular Mass
404.1247416
Exact Mass
404.00819626
Charge
0
InChI
InChI=1S/C10H5F13O2/c1-3(11)4(24)25-2-6(14,15)8(18,19)10(22,23)9(20,21)7(16,17)5(12)13/h5H,1-2H2
InChIKey
NXXLJYKBWCZXMD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=C)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O(CC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C(=C)F
Calculated Properties
JChem
Acid pKa
19.78678
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.809334
LogD (pH = 7.4)
4.809334
Log P
4.809334
Molar Refractivity
50.1638
Polarizability
19.48842
Polar Surface Area
26.3
Rotatable Bonds
9
Lipinski's Rule of Five
true
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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