Molecule

ID:18692

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃O₃
Molecular Mass
248.1984496
Exact Mass
248.06602887
Charge
0
InChI
InChI=1S/C11H11F3O3/c12-11(13,14)8-3-1-4-9(7-8)17-6-2-5-10(15)16/h1,3-4,7H,2,5-6H2,(H,15,16)
InChIKey
BROOMGSHOWKNNX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCOc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(c1cc(OCCCC(=O)O)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.9664578
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1553696
LogD (pH = 7.4)
-0.48091155
Log P
2.6970804
Molar Refractivity
54.0339
Polarizability
20.183867
Polar Surface Area
46.53
Rotatable Bonds
6
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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