Molecule

ID:9561

General Information
Structure
MolImage
Molecular Formula
C₇H₂F₄N₂O₄
Molecular Mass
254.0953928
Exact Mass
253.99506943
Charge
0
InChI
InChI=1S/C7H2F4N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChIKey
NVHWZCIXUHFQGS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1F)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.92864
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8737645
LogD (pH = 7.4)
2.8737645
Log P
2.8737645
Molar Refractivity
46.8975
Polarizability
15.832531
Polar Surface Area
91.64
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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