Molecule
ID:94028
General Information
Molecular Formula
C₇H₄F₂O₃
Molecular Mass
174.1016664
Exact Mass
174.01285043
Charge
0
InChI
InChI=1S/C7H4F2O3/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2,10H,(H,11,12)
InChIKey
VWIWRPLTBLVKBV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)ccc(c1F)O
Isomeric Smiles
O=C(c1c(c(ccc1F)O)F)O
Calculated Properties
JChem
Acid pKa
2.2809079
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4343532
LogD (pH = 7.4)
-1.9567419
Log P
1.6126673
Molar Refractivity
35.7279
Polarizability
12.990102
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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