Molecule

ID:65424

General Information
Structure
MolImage
Molecular Formula
C₈H₃F₆NO₂
Molecular Mass
259.1053392
Exact Mass
259.00679766
Charge
0
InChI
InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-3(6(16)17)2-5(15-4)8(12,13)14/h1-2H,(H,16,17)
InChIKey
FEBDLCQKXTYKFT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1c(C(F)(F)F)cc(C(=O)O)cc1C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.563478
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0099827
LogD (pH = 7.4)
-0.4148846
Log P
2.940554
Molar Refractivity
42.3607
Polarizability
15.104674
Polar Surface Area
50.19
Rotatable Bonds
3
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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