Molecule

ID:98507

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClFN₂
Molecular Mass
186.6139232
Exact Mass
186.03600417
Charge
0
InChI
InChI=1S/C8H7FN2.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4,8H,11H2;1H
InChIKey
ILJLZZXFBYAULM-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccc(cc1)F)C#N.Cl
Isomeric Smiles
Fc1ccc(cc1)C(N)C#N.Cl
Calculated Properties
JChem
Acid pKa
15.746824
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.43411022
LogD (pH = 7.4)
0.9756194
Log P
0.98960465
Molar Refractivity
39.557
Polarizability
15.039385
Polar Surface Area
49.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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