Molecule

ID:115006

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₂NO₃
Molecular Mass
251.1856864
Exact Mass
251.03939953
Charge
0
InChI
InChI=1S/C12H7F2NO3/c13-6-1-2-7(9(14)5-6)10-4-3-8(12(17)18)11(16)15-10/h1-5H,(H,15,16)(H,17,18)
InChIKey
YZZSXQYEQFSNHH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)c1ccc(c(=O)[nH]1)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(c2c(cc(cc2)F)F)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4250796
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8761614
LogD (pH = 7.4)
-2.2091985
Log P
1.1874135
Molar Refractivity
60.2355
Polarizability
21.507013
Polar Surface Area
66.4
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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