Molecule

ID:71221

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆FNO₂
Molecular Mass
191.1585432
Exact Mass
191.03825666
Charge
0
InChI
InChI=1S/C10H6FNO2/c11-7-3-6(5-12)10-8(4-7)9(13)1-2-14-10/h3-4H,1-2H2
InChIKey
ZAYRCDDEWIGISV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(F)cc2c1OCCC2=O
Isomeric Smiles
C1CC(=O)c2cc(cc(c2O1)C#N)F
Calculated Properties
JChem
Acid pKa
13.987382
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.310362
LogD (pH = 7.4)
1.3103619
Log P
1.310362
Molar Refractivity
47.0023
Polarizability
17.437862
Polar Surface Area
50.09
Rotatable Bonds
0
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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