Molecule

ID:94943

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrF₃NO₂
Molecular Mass
284.0300096
Exact Mass
282.94557507
Charge
0
InChI
InChI=1S/C8H5BrF3NO2/c9-5-1-4(7(13)14)2-6(3-5)15-8(10,11)12/h1-3H,(H2,13,14)
InChIKey
PIHJYRPSTBFOOV-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)C(=O)N)OC(F)(F)F
Isomeric Smiles
Brc1cc(cc(c1)OC(F)(F)F)C(=O)N
Calculated Properties
JChem
Acid pKa
13.690077
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.02375
LogD (pH = 7.4)
3.0237505
Log P
3.0237503
Molar Refractivity
45.8295
Polarizability
18.467508
Polar Surface Area
52.32
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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