Molecule

ID:7132

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClFN
Molecular Mass
183.6099832
Exact Mass
183.02510513
Charge
0
InChI
InChI=1S/C9H7ClFN/c1-6-2-3-8(10)7(4-5-12)9(6)11/h2-3H,4H2,1H3
InChIKey
CLBCEUZXYYSRHL-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(Cl)ccc(c1F)C
Isomeric Smiles
c1cc(c(c(c1Cl)CC#N)F)C
Calculated Properties
JChem
Acid pKa
11.586522
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9291105
LogD (pH = 7.4)
2.9290826
Log P
2.929111
Molar Refractivity
46.4073
Polarizability
17.196564
Polar Surface Area
23.79
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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