Molecule

ID:97296

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₄NO₂
Molecular Mass
223.1244128
Exact Mass
223.02564129
Charge
0
InChI
InChI=1S/C8H5F4NO2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h13H2,1H3
InChIKey
QHJAHQQDVVZPLK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(F)c(F)c(c(c1F)F)N
Isomeric Smiles
Nc1c(c(c(c(c1F)F)C(=O)OC)F)F
Calculated Properties
JChem
Acid pKa
11.969344
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7186044
LogD (pH = 7.4)
1.7185936
Log P
1.7186046
Molar Refractivity
43.6493
Polarizability
15.293454
Polar Surface Area
52.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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