Molecule

ID:8123

General Information
Structure
MolImage
Molecular Formula
C₁₃H₅F₁₉O₂
Molecular Mass
554.1472608
Exact Mass
553.99861558
Charge
0
InChI
InChI=1S/C13H5F19O2/c1-2-4(33)34-3-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)32/h2H,1,3H2
InChIKey
QPVJROJBHCURKR-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OCC(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)(F)F
Isomeric Smiles
C(C(C(C(C(C(C(C(C(COC(=O)C=C)(F)F)(F)F)(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)
7.4724126
LogD (pH = 7.4)
7.4724126
Log P
7.4724126
Molar Refractivity
64.8546
Polarizability
25.196177
Polar Surface Area
26.3
Rotatable Bonds
12
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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