Molecule

ID:99622

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrFO
Molecular Mass
231.0616232
Exact Mass
229.9742551
Charge
0
InChI
InChI=1S/C9H8BrFO/c1-2-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3
InChIKey
IZSXDWBFACKNSW-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(c(c1)Br)F
Isomeric Smiles
Fc1c(cc(cc1)C(=O)CC)Br
Calculated Properties
JChem
Acid pKa
16.628426
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1428838
LogD (pH = 7.4)
3.1428838
Log P
3.1428838
Molar Refractivity
48.9269
Polarizability
18.50733
Polar Surface Area
17.07
Rotatable Bonds
2
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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