Molecule
ID:12459
General Information
Molecular Formula
C₁₃H₁₂F₂O₃
Molecular Mass
254.2293864
Exact Mass
254.07545068
Charge
0
InChI
InChI=1S/C13H12F2O3/c14-13(15,11(16)17)12-8-3-1-2-4-5(3)9(12)7(4)10(18-12)6(2)8/h2-10H,1H2,(H,16,17)
InChIKey
HTTSLVFOIBKDFR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C12OC3C4C1C1C5C2C3C5C4C1)(F)F
Isomeric Smiles
C12C3C4C5C1C1C2C(C4C1C5)(O3)C(C(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
3.0722408
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5144982
LogD (pH = 7.4)
-2.5835521
Log P
0.8818098
Molar Refractivity
53.2963
Polarizability
21.245914
Polar Surface Area
46.53
Rotatable Bonds
2
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
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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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