Molecule

ID:43315

General Information
Structure
MolImage
Molecular Formula
C₇H₃BrF₃NO₂
Molecular Mass
270.0034296
Exact Mass
268.929925
Charge
0
InChI
InChI=1S/C7H3BrF3NO2/c8-5-3(6(13)14)1-2-4(12-5)7(9,10)11/h1-2H,(H,13,14)
InChIKey
YLKWDJIZOAKOIM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1Br)C(F)(F)F
Isomeric Smiles
c1(c(nc(C(F)(F)F)cc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6160622
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.77126884
LogD (pH = 7.4)
-0.6862371
Log P
2.6511297
Molar Refractivity
45.224
Polarizability
16.581163
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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