Molecule

ID:94845

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃O
Molecular Mass
255.0318496
Exact Mass
253.95541147
Charge
0
InChI
InChI=1S/C8H6BrF3O/c1-5-4-6(9)2-3-7(5)13-8(10,11)12/h2-4H,1H3
InChIKey
PRSOCFCWLQJWBU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C)OC(F)(F)F
Isomeric Smiles
Brc1cc(c(cc1)OC(F)(F)F)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.6865315
LogD (pH = 7.4)
4.6865315
Log P
4.6865315
Molar Refractivity
41.7923
Polarizability
17.159847
Polar Surface Area
9.23
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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