Molecule

ID:99929

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrFNO
Molecular Mass
246.0762632
Exact Mass
244.98515413
Charge
0
InChI
InChI=1S/C9H9BrFNO/c1-12(2)9(13)7-5-6(11)3-4-8(7)10/h3-5H,1-2H3
InChIKey
DJIURYDAGNDRMF-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1cc(F)ccc1Br)C
Isomeric Smiles
Brc1c(cc(cc1)F)C(=O)N(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1826928
LogD (pH = 7.4)
2.1826928
Log P
2.1826928
Molar Refractivity
52.769
Polarizability
19.50325
Polar Surface Area
20.31
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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