Molecule

ID:95197

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrFNO
Molecular Mass
246.0762632
Exact Mass
244.98515413
Charge
0
InChI
InChI=1S/C9H9BrFNO/c1-6(10)9(13)12-8-5-3-2-4-7(8)11/h2-6H,1H3,(H,12,13)
InChIKey
HZFXBIFZXDJEIC-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccccc1F
Isomeric Smiles
N(c1ccccc1F)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
11.577778
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.645261
LogD (pH = 7.4)
2.645234
Log P
2.6452615
Molar Refractivity
53.368
Polarizability
19.601433
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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