Molecule

ID:9004

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁F₁₅O₃
Molecular Mass
512.211388
Exact Mass
512.04686751
Charge
0
InChI
InChI=1S/C14H11F15O3/c1-5(2)7(31)32-4-6(30)3-8(15,16)10(18,19)12(22,23)11(20,21)9(17,13(24,25)26)14(27,28)29/h6,30H,1,3-4H2,2H3
InChIKey
RPDBRTLKDYJCCE-UHFFFAOYSA-N
Canonic Smiles
OC(CC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
Isomeric Smiles
FC(C(C(C(C(C(F)(F)CC(COC(=O)C(=C)C)O)(F)F)(F)F)(F)F)(F)C(F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
14.23213
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.844982
LogD (pH = 7.4)
5.844982
Log P
5.844982
Molar Refractivity
70.5641
Polarizability
27.086119
Polar Surface Area
46.53
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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