Molecule

ID:99616

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrFNO
Molecular Mass
246.0762632
Exact Mass
244.98515413
Charge
0
InChI
InChI=1S/C9H9BrFNO/c1-5-3-7(10)9(4-8(5)11)12-6(2)13/h3-4H,1-2H3,(H,12,13)
InChIKey
CDZJGINMADFXJG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(F)c(cc1Br)C
Isomeric Smiles
N(c1c(cc(c(c1)F)C)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
12.976021
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.635832
LogD (pH = 7.4)
2.635831
Log P
2.635832
Molar Refractivity
53.8014
Polarizability
19.62031
Polar Surface Area
29.1
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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