Molecule

ID:53701

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₄NO₂
Molecular Mass
223.1244128
Exact Mass
223.02564129
Charge
0
InChI
InChI=1S/C8H5F4NO2/c9-7-3-6(13(14)15)2-1-5(7)4-8(10,11)12/h1-3H,4H2
InChIKey
AXZQAKMGVDNVBG-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(ccc1CC(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1(c(cc(cc1)[N+](=O)[O-])F)CC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2040834
LogD (pH = 7.4)
3.2040834
Log P
3.2040834
Molar Refractivity
44.0246
Polarizability
15.297429
Polar Surface Area
45.82
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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