Molecule

ID:99976

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrFO
Molecular Mass
231.0616232
Exact Mass
229.9742551
Charge
0
InChI
InChI=1S/C9H8BrFO/c1-5-3-8(11)9(10)6(2)7(5)4-12/h3-4H,1-2H3
InChIKey
XLVCDBCUCQGDTJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)cc(c(c1C)Br)F
Isomeric Smiles
O=Cc1c(c(c(cc1C)F)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6240456
LogD (pH = 7.4)
3.6240456
Log P
3.6240456
Molar Refractivity
50.5636
Polarizability
18.374807
Polar Surface Area
17.07
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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