Molecule
ID:124228
General Information
Molecular Formula
C₁₃H₁₂FNO₃
Molecular Mass
249.2376832
Exact Mass
249.08012147
Charge
0
InChI
InChI=1S/C13H12FNO3/c1-8-5-12(16)10-6-9(14)3-4-11(10)15(8)7-13(17)18-2/h3-6H,7H2,1-2H3
InChIKey
IMLWNTVALCHHAA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cn1c(C)cc(=O)c2c1ccc(c2)F
Isomeric Smiles
n1(c2c(c(=O)cc1C)cc(cc2)F)CC(=O)OC
Calculated Properties
JChem
Acid pKa
16.771545
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7545143
LogD (pH = 7.4)
1.7545143
Log P
1.7545143
Molar Refractivity
66.1427
Polarizability
23.93204
Polar Surface Area
46.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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