Molecule

ID:6610

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrF₃NO₂
Molecular Mass
298.0565896
Exact Mass
296.96122513
Charge
0
InChI
InChI=1S/C9H7BrF3NO2/c1-5(15)14-7-3-2-6(10)4-8(7)16-9(11,12)13/h2-4H,1H3,(H,14,15)
InChIKey
SHHWWZMWTUTJPY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1OC(F)(F)F)Br
Isomeric Smiles
c1cc(cc(c1NC(=O)C)OC(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
12.381245
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4108202
LogD (pH = 7.4)
3.4108162
Log P
3.4108205
Molar Refractivity
51.6141
Polarizability
20.385448
Polar Surface Area
38.33
Rotatable Bonds
3
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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