Molecule
ID:94033
General Information
Molecular Formula
C₈H₆F₂O₃
Molecular Mass
188.1282464
Exact Mass
188.02850049
Charge
0
InChI
InChI=1S/C8H6F2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
LFXJCALGZMNDHA-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)ccc(c1C(=O)O)F
Isomeric Smiles
O=C(c1c(c(ccc1F)F)OC)O
Calculated Properties
JChem
Acid pKa
2.6140451
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0390294
LogD (pH = 7.4)
-1.7474962
Log P
1.7585614
Molar Refractivity
40.2102
Polarizability
14.832495
Polar Surface Area
46.53
Rotatable Bonds
2
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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