Molecule
ID:100574
General Information
Molecular Formula
C₁₀H₈BrF₃O₂
Molecular Mass
297.0685296
Exact Mass
295.96597616
Charge
0
InChI
InChI=1S/C10H8BrF3O2/c1-16-6-2-3-7(9(15)5-11)8(4-6)10(12,13)14/h2-4H,5H2,1H3
InChIKey
XVWBDQQJCINZNX-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1C(F)(F)F)OC
Isomeric Smiles
O=C(c1c(cc(cc1)OC)C(F)(F)F)CBr
Calculated Properties
JChem
Acid pKa
15.157037
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9739096
LogD (pH = 7.4)
2.9739096
Log P
2.9739096
Molar Refractivity
56.6344
Polarizability
20.865015
Polar Surface Area
26.3
Rotatable Bonds
4
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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