Molecule

ID:100568

General Information
Structure
MolImage
Molecular Formula
C₇H₃BrF₃NO₂
Molecular Mass
270.0034296
Exact Mass
268.929925
Charge
0
InChI
InChI=1S/C7H3BrF3NO2/c8-3-1-4(6(13)14)5(12-2-3)7(9,10)11/h1-2H,(H,13,14)
InChIKey
OJBOBCNVNGPQGR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(Br)cnc1C(F)(F)F
Isomeric Smiles
n1c(c(cc(c1)Br)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5809138
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5318377
LogD (pH = 7.4)
-0.9039992
Log P
2.4456077
Molar Refractivity
44.3818
Polarizability
16.537392
Polar Surface Area
50.19
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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