Molecule

ID:94484

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrFO₃
Molecular Mass
289.0977032
Exact Mass
287.9797344
Charge
0
InChI
InChI=1S/C11H10BrFO3/c1-2-16-11(15)9(12)10(14)7-5-3-4-6-8(7)13/h3-6,9H,2H2,1H3
InChIKey
VBIBJUNLXFTZCU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)c1ccccc1F)Br
Isomeric Smiles
O=C(c1c(cccc1)F)C(Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.81598
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2177699
LogD (pH = 7.4)
-0.06583583
Log P
2.8934543
Molar Refractivity
59.9117
Polarizability
22.992987
Polar Surface Area
43.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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