Molecule

ID:93104

General Information
Structure
MolImage
Molecular Formula
C₉H₄ClF₄N
Molecular Mass
237.5813728
Exact Mass
236.99683969
Charge
0
InChI
InChI=1S/C9H4ClF4N/c10-7-2-1-6(9(12,13)14)5(3-4-15)8(7)11/h1-2H,3H2
InChIKey
WUGOTINVGOAFKL-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(F)c(Cl)ccc1C(F)(F)F
Isomeric Smiles
Fc1c(c(ccc1Cl)C(F)(F)F)CC#N
Calculated Properties
JChem
Acid pKa
10.799399
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.293536
LogD (pH = 7.4)
3.2933652
Log P
3.293538
Molar Refractivity
47.3398
Polarizability
16.943674
Polar Surface Area
23.79
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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