Molecule

ID:40815

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁F₃O₃
Molecular Mass
308.2519496
Exact Mass
308.06602887
Charge
0
InChI
InChI=1S/C16H11F3O3/c17-16(18,19)12-5-3-6-13(10-12)22-14-7-2-1-4-11(14)8-9-15(20)21/h1-10H,(H,20,21)/b9-8+
InChIKey
IBBJOWCFBWEAEQ-CMDGGOBGSA-N
Canonic Smiles
OC(=O)/C=C/c1ccccc1Oc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(=C\C(=O)O)/c1c(Oc2cc(ccc2)C(F)(F)F)cccc1
Calculated Properties
JChem
Acid pKa
3.6653056
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.681902
LogD (pH = 7.4)
1.1951023
Log P
4.514222
Molar Refractivity
75.2744
Polarizability
27.612125
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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