Molecule

ID:97608

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrFNO₂
Molecular Mass
219.9959232
Exact Mass
218.93311856
Charge
0
InChI
InChI=1S/C6H3BrFNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,(H,10,11)
InChIKey
VRHKBNFQGHNLIJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(c(c1)C(=O)O)F
Isomeric Smiles
n1c(cc(c(c1)F)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
4.3727207
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.37332472
LogD (pH = 7.4)
-1.3787479
Log P
1.5301329
Molar Refractivity
39.8387
Polarizability
14.802129
Polar Surface Area
50.19
Rotatable Bonds
1
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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