Molecule

ID:100449

General Information
Structure
MolImage
Molecular Formula
C₇H₃BrF₃NO₂
Molecular Mass
270.0034296
Exact Mass
268.929925
Charge
0
InChI
InChI=1S/C7H3BrF3NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)
InChIKey
CHJZDOUVZPWBKU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Br)nccc1C(F)(F)F
Isomeric Smiles
n1c(c(c(cc1)C(F)(F)F)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5013154
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27467445
LogD (pH = 7.4)
-1.1097728
Log P
2.2652795
Molar Refractivity
45.596
Polarizability
16.578646
Polar Surface Area
50.19
Rotatable Bonds
2
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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