Molecule

ID:93925

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₂O₃
Molecular Mass
174.1016664
Exact Mass
174.01285043
Charge
0
InChI
InChI=1S/C7H4F2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,(H,11,12)
InChIKey
XQQZVFHVBKZXBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(O)ccc(c1F)F
Isomeric Smiles
O=C(c1c(ccc(c1F)F)O)O
Calculated Properties
JChem
Acid pKa
1.6704924
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0904425
LogD (pH = 7.4)
-1.2640707
Log P
2.2626672
Molar Refractivity
35.7279
Polarizability
12.988608
Polar Surface Area
57.53
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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