Molecule

ID:95135

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrFO₃
Molecular Mass
249.0338432
Exact Mass
247.94843427
Charge
0
InChI
InChI=1S/C8H6BrFO3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
FJOKKTOXWITJGO-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)ccc(c1F)C(=O)O
Isomeric Smiles
O=C(c1c(c(c(cc1)Br)OC)F)O
Calculated Properties
JChem
Acid pKa
3.0406024
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.04082112
LogD (pH = 7.4)
-1.0849574
Log P
2.384612
Molar Refractivity
47.6166
Polarizability
18.064697
Polar Surface Area
46.53
Rotatable Bonds
2
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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