Molecule

ID:114967

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉FN₂O₂
Molecular Mass
220.1997632
Exact Mass
220.06480576
Charge
0
InChI
InChI=1S/C11H9FN2O2/c1-16-11(15)10-6-9(13-14-10)7-4-2-3-5-8(7)12/h2-6H,1H3,(H,13,14)
InChIKey
FRQUGJQHNHIGBU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1)c1ccccc1F
Isomeric Smiles
c1(cc(n[nH]1)c1c(F)cccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.242654
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3759172
LogD (pH = 7.4)
2.31991
Log P
2.3766856
Molar Refractivity
56.6288
Polarizability
22.190178
Polar Surface Area
54.98
Rotatable Bonds
3
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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