Molecule

ID:99905

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrFNO₂
Molecular Mass
298.1077632
Exact Mass
296.98006875
Charge
0
InChI
InChI=1S/C12H9BrFNO2/c13-11-4-3-8(14)6-10(11)12(16)15-7-9-2-1-5-17-9/h1-6H,7H2,(H,15,16)
InChIKey
DAVYUEFDVXZLQR-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)C(=O)NCc1ccco1)Br
Isomeric Smiles
o1c(ccc1)CNC(=O)c1c(ccc(c1)F)Br
Calculated Properties
JChem
Acid pKa
11.616837
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7437363
LogD (pH = 7.4)
2.7437131
Log P
2.7437365
Molar Refractivity
64.8758
Polarizability
24.133648
Polar Surface Area
42.24
Rotatable Bonds
3
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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