Molecule

ID:95603

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₆NO₃
Molecular Mass
329.1951792
Exact Mass
329.04866247
Charge
0
InChI
InChI=1S/C12H9F6NO3/c1-2-22-10(21)9(20)19-8-4-6(11(13,14)15)3-7(5-8)12(16,17)18/h3-5H,2H2,1H3,(H,19,20)
InChIKey
XRDKCUTZTDARQG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.509434
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6622787
LogD (pH = 7.4)
3.661962
Log P
3.6622827
Molar Refractivity
64.181
Polarizability
22.626883
Polar Surface Area
55.4
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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