Molecule

ID:7142

General Information
Structure
MolImage
Molecular Formula
C₉H₄ClF₄N
Molecular Mass
237.5813728
Exact Mass
236.99683969
Charge
0
InChI
InChI=1S/C9H4ClF4N/c10-7-4-6(9(12,13)14)3-5(1-2-15)8(7)11/h3-4H,1H2
InChIKey
VUHAOUHLFDSYEE-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(cc(c1F)Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(c(c1)CC#N)F)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.3959675
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2935376
LogD (pH = 7.4)
3.2934942
Log P
3.293538
Molar Refractivity
47.3398
Polarizability
16.945187
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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