Molecule

ID:34937

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₃NO₃
Molecular Mass
257.1654496
Exact Mass
257.02997772
Charge
0
InChI
InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-2-6(4-7)9-8(10(16)17)15-5-18-9/h1-5H,(H,16,17)
InChIKey
CGOSBKOCNUXOHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncoc1c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(c(c2cc(C(F)(F)F)ccc2)ocn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.911705
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8092193
LogD (pH = 7.4)
-0.803865
Log P
2.4036455
Molar Refractivity
54.639
Polarizability
20.86213
Polar Surface Area
63.33
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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