Molecule

ID:93078

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClF₄N
Molecular Mass
227.5865528
Exact Mass
227.01248976
Charge
0
InChI
InChI=1S/C8H6ClF4N/c9-6-2-1-5(8(11,12)13)4(3-14)7(6)10/h1-2H,3,14H2
InChIKey
PFFHSWMYXNZCJJ-UHFFFAOYSA-N
Canonic Smiles
NCc1c(F)c(Cl)ccc1C(F)(F)F
Isomeric Smiles
Fc1c(c(ccc1Cl)C(F)(F)F)CN
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.07450459
LogD (pH = 7.4)
1.4324015
Log P
2.7236094
Molar Refractivity
45.5263
Polarizability
16.699682
Polar Surface Area
26.02
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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