Molecule

ID:33854

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₂NO₄
Molecular Mass
269.2009664
Exact Mass
269.04996421
Charge
0
InChI
InChI=1S/C12H9F2NO4/c1-6-8(11(12(16)17)15-19-6)5-18-10-3-2-7(13)4-9(10)14/h2-4H,5H2,1H3,(H,16,17)
InChIKey
IVMJVAIGXCSTDY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)OCc1c(C)onc1C(=O)O
Isomeric Smiles
c1(c(c(on1)C)COc1c(cc(cc1)F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8695555
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.79793876
LogD (pH = 7.4)
-0.7960626
Log P
2.4329915
Molar Refractivity
61.0425
Polarizability
22.21033
Polar Surface Area
72.56
Rotatable Bonds
4
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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