Molecule

ID:41854

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClFN₂
Molecular Mass
208.6194432
Exact Mass
208.0203541
Charge
0
InChI
InChI=1S/C10H6ClFN2/c11-9-2-1-3-10(12)8(9)4-7(5-13)6-14/h1-3,7H,4H2
InChIKey
WPLJTCKVEJREKQ-UHFFFAOYSA-N
Canonic Smiles
N#CC(Cc1c(F)cccc1Cl)C#N
Isomeric Smiles
c1(CC(C#N)C#N)c(Cl)cccc1F
Calculated Properties
JChem
Acid pKa
7.821309
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.650854
LogD (pH = 7.4)
2.516121
Log P
2.652886
Molar Refractivity
51.2381
Polarizability
18.996222
Polar Surface Area
47.58
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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