Molecule

ID:99170

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₁₅O₃
Molecular Mass
498.184808
Exact Mass
498.03121745
Charge
0
InChI
InChI=1S/C13H9F15O3/c1-2-6(30)31-4-5(29)3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h2,5,29H,1,3-4H2
InChIKey
LEAPLXCRUNAADY-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OCC(CC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)O
Isomeric Smiles
FC(C(F)(C(C(CC(COC(=O)C=C)O)(F)F)(F)F)F)(F)C(C(F)(F)F)(C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
14.232143
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.449432
LogD (pH = 7.4)
5.449432
Log P
5.449432
Molar Refractivity
66.207
Polarizability
25.434835
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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