Molecule

ID:114998

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇FN₂O
Molecular Mass
214.1951832
Exact Mass
214.05424107
Charge
0
InChI
InChI=1S/C12H7FN2O/c13-10-4-2-1-3-9(10)11-6-5-8(7-14)12(16)15-11/h1-6H,(H,15,16)
InChIKey
SEDFCOOAHOJVOY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc([nH]c1=O)c1ccccc1F
Isomeric Smiles
[nH]1c(c2c(F)cccc2)ccc(c1=O)C#N
Calculated Properties
JChem
Acid pKa
6.946859
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2558432
LogD (pH = 7.4)
0.8069296
Log P
1.269327
Molar Refractivity
58.9984
Polarizability
20.97009
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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