Molecule

ID:97837

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃O₃
Molecular Mass
285.0147696
Exact Mass
283.92959065
Charge
0
InChI
InChI=1S/C8H4BrF3O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)
InChIKey
FZZJKGGHTKIIIJ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OC(F)(F)F)C(=O)O
Isomeric Smiles
OC(=O)c1cc(c(cc1)OC(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
4.105621
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4223135
LogD (pH = 7.4)
0.7352957
Log P
3.830693
Molar Refractivity
44.0073
Polarizability
18.066355
Polar Surface Area
46.53
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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