Molecule

ID:32052

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₆N
Molecular Mass
229.1224192
Exact Mass
229.03261849
Charge
0
InChI
InChI=1S/C8H5F6N/c1-4-2-3-5(7(9,10)11)6(15-4)8(12,13)14/h2-3H,1H3
InChIKey
TVSKSASIHFEAQQ-UHFFFAOYSA-N
Canonic Smiles
FC(c1nc(C)ccc1C(F)(F)F)(F)F
Isomeric Smiles
c1(c(ccc(n1)C)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0284727
LogD (pH = 7.4)
3.0284905
Log P
3.0284908
Molar Refractivity
40.068
Polarizability
14.152913
Polar Surface Area
12.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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