Molecule

ID:98516

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₄O₄
Molecular Mass
252.1192728
Exact Mass
252.00457149
Charge
0
InChI
InChI=1S/C9H4F4O4/c1-2(14)17-8-6(12)4(10)3(9(15)16)5(11)7(8)13/h1H3,(H,15,16)
InChIKey
WIGOHWGOTNDOEV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1c(F)c(F)c(c(c1F)F)C(=O)O
Isomeric Smiles
Fc1c(c(c(c(c1C(=O)O)F)F)OC(=O)C)F
Calculated Properties
JChem
Acid pKa
2.0784326
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3624122
LogD (pH = 7.4)
-1.7136188
Log P
1.8088975
Molar Refractivity
45.3122
Polarizability
16.70238
Polar Surface Area
63.6
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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