Molecule

ID:9178

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃O
Molecular Mass
255.0318496
Exact Mass
253.95541147
Charge
0
InChI
InChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
InChIKey
JDNPUJCKXLOHOW-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)CBr)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.177095
LogD (pH = 7.4)
4.177095
Log P
4.177095
Molar Refractivity
41.9787
Polarizability
17.139227
Polar Surface Area
9.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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