Molecule

ID:98717

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃O
Molecular Mass
255.0318496
Exact Mass
253.95541147
Charge
0
InChI
InChI=1S/C8H6BrF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3,13H,4H2
InChIKey
JZNXJKZTUXTCPS-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)C(F)(F)F)Br
Isomeric Smiles
OCc1cc(c(cc1)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.860384
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.852497
LogD (pH = 7.4)
2.852497
Log P
2.852497
Molar Refractivity
46.4704
Polarizability
17.156048
Polar Surface Area
20.23
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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