Molecule

ID:115036

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₂O₂
Molecular Mass
234.2263432
Exact Mass
234.08045582
Charge
0
InChI
InChI=1S/C12H11FN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,16,17)
InChIKey
OSYBBCSASBLDBC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1n1nc(c(c1C)C(=O)O)C
Isomeric Smiles
n1(nc(c(c1C)C(=O)O)C)c1c(F)cccc1
Calculated Properties
JChem
Acid pKa
3.2104082
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.25337443
LogD (pH = 7.4)
-1.2817034
Log P
1.7816614
Molar Refractivity
61.6335
Polarizability
22.967865
Polar Surface Area
55.12
Rotatable Bonds
2
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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