Molecule

ID:25689

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀F₂O₃
Molecular Mass
216.1814064
Exact Mass
216.05980062
Charge
0
InChI
InChI=1S/C10H10F2O3/c1-2-8(10(13)14)15-9-4-3-6(11)5-7(9)12/h3-5,8H,2H2,1H3,(H,13,14)
InChIKey
SOLUJUUORFCATB-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1ccc(cc1F)F
Isomeric Smiles
O(c1c(cc(cc1)F)F)C(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.0583353
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.26112068
LogD (pH = 7.4)
-0.7969955
Log P
2.6702483
Molar Refractivity
48.0565
Polarizability
18.443178
Polar Surface Area
46.53
Rotatable Bonds
4
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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