Molecule

ID:7277

General Information
Structure
MolImage
Molecular Formula
C₇H₂ClF₃N₂O₄
Molecular Mass
270.5499896
Exact Mass
269.96551889
Charge
0
InChI
InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChIKey
HFHAVERNVFNSHL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.3351073
LogD (pH = 7.4)
3.3351073
Log P
3.3351073
Molar Refractivity
49.4775
Polarizability
17.913843
Polar Surface Area
86.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
18.90836
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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