Molecule

ID:123988

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂FNO₃
Molecular Mass
249.2376832
Exact Mass
249.08012147
Charge
0
InChI
InChI=1S/C13H12FNO3/c1-7(2)15-6-10(13(17)18)12(16)9-5-8(14)3-4-11(9)15/h3-7H,1-2H3,(H,17,18)
InChIKey
DXGLTOQMXYPAQF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)c(=O)c(cn2C(C)C)C(=O)O
Isomeric Smiles
c1(c(=O)c2c(n(c1)C(C)C)ccc(c2)F)C(=O)O
Calculated Properties
JChem
Acid pKa
6.023263
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1753697
LogD (pH = 7.4)
0.8976269
Log P
2.2891903
Molar Refractivity
64.7116
Polarizability
23.691202
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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