Molecule

ID:60030

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO₃
Molecular Mass
271.1920296
Exact Mass
271.04562778
Charge
0
InChI
InChI=1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17)
InChIKey
ONQDAESGZUODFI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2c(c1=O)cc(c(c2F)F)F
Isomeric Smiles
c1(c(=O)c2c(c(c(c(c2)F)F)F)[nH]c1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.0024033
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1470249
LogD (pH = 7.4)
1.430587
Log P
2.7013142
Molar Refractivity
61.2599
Polarizability
21.756996
Polar Surface Area
55.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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