Molecule

ID:72069

General Information
Structure
Molecular Formula
C₁₀H₆F₂O₄
Molecular Mass
228.1490464
Exact Mass
228.02341511
Charge
0
InChI
InChI=1S/C10H6F2O4/c11-10(12)16-8-4-5(9(13)14)3-7-6(8)1-2-15-7/h1-4,10H,(H,13,14)
InChIKey
UGKZNGDFNMSTNS-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1cc(cc2c1cco2)C(=O)O)F
Isomeric Smiles
c1(c2c(cc(C(=O)O)c1)occ2)OC(F)F
Calculated Properties
JChem
Acid pKa
3.5024705
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5697395
LogD (pH = 7.4)
-0.81560713
Log P
2.559039
Molar Refractivity
48.6274
Polarizability
19.183426
Polar Surface Area
59.67
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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