Molecule

ID:12115

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₁₇O₂
Molecular Mass
520.1822144
Exact Mass
520.03310927
Charge
0
InChI
InChI=1S/C13H9F17O2/c1-5(31)32-4-2-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3
InChIKey
SMQMUBNEBGDJAY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCCCC(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
C(C(C(C(C(C(C(CCCOC(=O)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.1307645
LogD (pH = 7.4)
6.1307645
Log P
6.1307645
Molar Refractivity
65.1593
Polarizability
25.161812
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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