Molecule

ID:9342

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₁₇O₃
Molecular Mass
548.1923144
Exact Mass
548.02802389
Charge
0
InChI
InChI=1S/C14H9F17O3/c1-2-6(33)34-4-5(32)3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2,5,32H,1,3-4H2
InChIKey
DAEIFBGPFDVHNR-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Isomeric Smiles
C(C(C(C(C(C(C(C(CC(COC(=O)C=C)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
Calculated Properties
JChem
Acid pKa
14.232143
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.411738
LogD (pH = 7.4)
6.411738
Log P
6.411738
Molar Refractivity
70.6009
Polarizability
27.317795
Polar Surface Area
46.53
Rotatable Bonds
13
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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