Molecule

ID:66531

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇FN₂
Molecular Mass
198.1957832
Exact Mass
198.05932645
Charge
0
InChI
InChI=1S/C12H7FN2/c13-11-4-1-9(2-5-11)10-3-6-12(7-14)15-8-10/h1-6,8H
InChIKey
KALUPEPKKYIXDT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cn1)c1ccc(cc1)F
Isomeric Smiles
c1(ccc(cn1)c1ccc(cc1)F)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7874424
LogD (pH = 7.4)
2.7874472
Log P
2.7874472
Molar Refractivity
54.6033
Polarizability
21.865501
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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