Molecule

ID:94658

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₄N₂O
Molecular Mass
258.1717528
Exact Mass
258.0416257
Charge
0
InChI
InChI=1S/C11H6F4N2O/c12-10(13)11(14,15)6-18-9-2-1-7(4-16)8(3-9)5-17/h1-3,10H,6H2
InChIKey
GRGLGCUTWCKKOQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(OCC(C(F)F)(F)F)ccc1C#N
Isomeric Smiles
N#Cc1ccc(cc1C#N)OCC(C(F)F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6947453
LogD (pH = 7.4)
2.6947453
Log P
2.6947453
Molar Refractivity
53.1928
Polarizability
19.507652
Polar Surface Area
56.81
Rotatable Bonds
4
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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