Molecule

ID:96142

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₃
Molecular Mass
221.1333496
Exact Mass
221.02997772
Charge
0
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)4-15-6-2-1-5(3-12-6)7(13)14/h1-3H,4H2,(H,13,14)
InChIKey
GZOOLXWQKURRPU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)OCC(F)(F)F
Isomeric Smiles
n1cc(ccc1OCC(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7692254
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.06973416
LogD (pH = 7.4)
-1.4727215
Log P
1.8050388
Molar Refractivity
43.3841
Polarizability
15.859596
Polar Surface Area
59.42
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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