Molecule

ID:70262

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClF₃N
Molecular Mass
219.5909096
Exact Mass
219.00626151
Charge
0
InChI
InChI=1S/C9H5ClF3N/c10-8-4-6(1-2-14)3-7(5-8)9(11,12)13/h3-5H,1H2
InChIKey
OGYGRYBLLSUSDE-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(Cl)cc(c1)C(F)(F)F
Isomeric Smiles
C(#N)Cc1cc(cc(c1)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
13.163919
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1508362
LogD (pH = 7.4)
3.1508353
Log P
3.1508362
Molar Refractivity
47.1234
Polarizability
17.00681
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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