Molecule

ID:42598

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆ClFN₂
Molecular Mass
232.6408432
Exact Mass
232.0203541
Charge
0
InChI
InChI=1S/C12H6ClFN2/c13-12-11(7-15)10(5-6-16-12)8-1-3-9(14)4-2-8/h1-6H
InChIKey
ZAWJGGVQSMEJCE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)nccc1c1ccc(cc1)F
Isomeric Smiles
c1cnc(c(c1c1ccc(cc1)F)C#N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2258186
LogD (pH = 7.4)
3.2258186
Log P
3.2258186
Molar Refractivity
60.8414
Polarizability
23.806982
Polar Surface Area
36.68
Rotatable Bonds
1
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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