Molecule

ID:98941

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₄NO₂
Molecular Mass
223.1244128
Exact Mass
223.02564129
Charge
0
InChI
InChI=1S/C8H5F4NO2/c9-6-4(7(13)14)2-1-3-5(6)15-8(10,11)12/h1-3H,(H2,13,14)
InChIKey
HDTFTQVNABBNIA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc(c1F)OC(F)(F)F
Isomeric Smiles
O=C(c1c(c(ccc1)OC(F)(F)F)F)N
Calculated Properties
JChem
Acid pKa
12.375754
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3976996
LogD (pH = 7.4)
2.3977036
Log P
2.3976996
Molar Refractivity
38.4231
Polarizability
15.214301
Polar Surface Area
52.32
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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