Molecule

ID:7033

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrFNO
Molecular Mass
232.0496832
Exact Mass
230.96950407
Charge
0
InChI
InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
InChIKey
BCYGKMDWQBWUSC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1F)Br
Isomeric Smiles
c1(Br)cc(F)c(cc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.047524
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1224105
LogD (pH = 7.4)
2.1224015
Log P
2.1224108
Molar Refractivity
48.7602
Polarizability
17.889666
Polar Surface Area
29.1
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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