Molecule

ID:57542

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₂NO₃
Molecular Mass
251.1856864
Exact Mass
251.03939953
Charge
0
InChI
InChI=1S/C12H7F2NO3/c13-8-1-2-9(14)10(6-8)18-11-5-7(12(16)17)3-4-15-11/h1-6H,(H,16,17)
InChIKey
MSRGCSQKRRUWJH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Oc1nccc(c1)C(=O)O)F
Isomeric Smiles
c1(Oc2nccc(C(=O)O)c2)cc(ccc1F)F
Calculated Properties
JChem
Acid pKa
3.568186
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.86715686
LogD (pH = 7.4)
-0.5606127
Log P
2.793305
Molar Refractivity
58.1444
Polarizability
21.625473
Polar Surface Area
59.42
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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