Molecule

ID:8969

General Information
Structure
Molecular Formula
C₇H₂Cl₂F₃NO₂
Molecular Mass
259.9974896
Exact Mass
258.94146833
Charge
0
InChI
InChI=1S/C7H2Cl2F3NO2/c8-4-2-1-3(7(10,11)12)5(9)6(4)13(14)15/h1-2H
InChIKey
DIMKVPKLQUPPFN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Cl)ccc(c1Cl)C(F)(F)F
Isomeric Smiles
c1c(c(c(c(c1)C(F)(F)F)Cl)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.999168
LogD (pH = 7.4)
3.999168
Log P
3.999168
Molar Refractivity
48.966
Polarizability
17.74472
Polar Surface Area
45.82
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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