Molecule

ID:39578

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrFNO₂
Molecular Mass
219.9959232
Exact Mass
218.93311856
Charge
0
InChI
InChI=1S/C6H3BrFNO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
InChIKey
JXHUXOAJAYWMHK-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)F)C(=O)O
Isomeric Smiles
c1(c(cc(cn1)Br)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9533684
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1522128
LogD (pH = 7.4)
-1.4769214
Log P
1.7104611
Molar Refractivity
38.6245
Polarizability
14.762791
Polar Surface Area
50.19
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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