Molecule

ID:10604

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₄O
Molecular Mass
180.0996728
Exact Mass
180.01982763
Charge
0
InChI
InChI=1S/C7H4F4O/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1,12H,2H2
InChIKey
AGWVQASYTKCTCC-UHFFFAOYSA-N
Canonic Smiles
OCc1c(F)c(F)cc(c1F)F
Isomeric Smiles
c1(cc(c(c(c1F)CO)F)F)F
Calculated Properties
JChem
Acid pKa
13.704628
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7767038
LogD (pH = 7.4)
1.7767036
Log P
1.7767038
Molar Refractivity
33.7395
Polarizability
12.073491
Polar Surface Area
20.23
Rotatable Bonds
1
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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