Molecule

ID:39667

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇FN₂O
Molecular Mass
214.1951832
Exact Mass
214.05424107
Charge
0
InChI
InChI=1S/C12H7FN2O/c13-10-4-1-8(2-5-10)11-6-3-9(7-14)12(16)15-11/h1-6H,(H,15,16)
InChIKey
PYJGVVJYSZCUCO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc([nH]c1=O)c1ccc(cc1)F
Isomeric Smiles
c1cc(ccc1c1ccc(c(=O)[nH]1)C#N)F
Calculated Properties
JChem
Acid pKa
7.049811
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2586453
LogD (pH = 7.4)
0.8576097
Log P
1.269327
Molar Refractivity
58.9984
Polarizability
20.967815
Polar Surface Area
52.89
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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