Molecule
ID:99728
General Information
Molecular Formula
C₉H₈BrFO
Molecular Mass
231.0616232
Exact Mass
229.9742551
Charge
0
InChI
InChI=1S/C9H8BrFO/c1-6(10)9(12)7-4-2-3-5-8(7)11/h2-6H,1H3
InChIKey
SRWOGHXEYXHDFI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1ccccc1F)Br
Isomeric Smiles
O=C(c1c(cccc1)F)C(Br)C
Calculated Properties
JChem
Acid pKa
15.116564
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9651985
LogD (pH = 7.4)
2.9651985
Log P
2.9651985
Molar Refractivity
48.9078
Polarizability
18.419132
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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