Molecule

ID:98218

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₄N₂O₂
Molecular Mass
224.1124728
Exact Mass
224.02089026
Charge
0
InChI
InChI=1S/C7H4F4N2O2/c8-3-1-4(7(9,10)11)6(12)5(2-3)13(14)15/h1-2H,12H2
InChIKey
XOQNQGVENLOUBD-UHFFFAOYSA-N
Canonic Smiles
Fc1cc([N+](=O)[O-])c(c(c1)C(F)(F)F)N
Isomeric Smiles
FC(c1c(c(cc(c1)F)[N+](=O)[O-])N)(F)F
Calculated Properties
JChem
Acid pKa
14.097033
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7548544
LogD (pH = 7.4)
2.7548544
Log P
2.7548544
Molar Refractivity
44.2732
Polarizability
14.788152
Polar Surface Area
71.84
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
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Molecule Details
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References
Bioactivity
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