Molecule

ID:33749

General Information
Structure
Molecular Formula
C₁₁H₁₁F₃O₃
Molecular Mass
248.1984496
Exact Mass
248.06602887
Charge
0
InChI
InChI=1S/C11H11F3O3/c1-16-10-3-2-8(5-15)4-9(10)6-17-7-11(12,13)14/h2-5H,6-7H2,1H3
InChIKey
SNPAURZFFYMZOM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1COCC(F)(F)F)C=O
Isomeric Smiles
C(F)(F)(F)COCc1c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.35895
LogD (pH = 7.4)
2.35895
Log P
2.35895
Molar Refractivity
56.1224
Polarizability
20.397907
Polar Surface Area
35.53
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
No Data Available
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Molecule Details
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References
Bioactivity
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