Molecule
ID:72026
General Information
Molecular Formula
C₈H₆F₂O₃
Molecular Mass
188.1282464
Exact Mass
188.02850049
Charge
0
InChI
InChI=1S/C8H6F2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
TXHHUINCRBZJDL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(c(c1)F)F
Isomeric Smiles
c1(cc(OCC(=O)O)ccc1F)F
Calculated Properties
JChem
Acid pKa
2.7133057
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1362611
LogD (pH = 7.4)
-1.9212828
Log P
1.5789617
Molar Refractivity
39.0386
Polarizability
14.851221
Polar Surface Area
46.53
Rotatable Bonds
3
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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