Molecule

ID:65455

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrFO₃
Molecular Mass
263.0604232
Exact Mass
261.96408434
Charge
0
InChI
InChI=1S/C9H8BrFO3/c1-13-8-3-5(9(12)14-2)6(10)4-7(8)11/h3-4H,1-2H3
InChIKey
KDJBAOOGTMLSCK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(OC)c(cc1Br)F
Isomeric Smiles
c1(c(cc(c(c1)OC)F)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7305062
LogD (pH = 7.4)
2.7305062
Log P
2.7305062
Molar Refractivity
52.3857
Polarizability
20.056376
Polar Surface Area
35.53
Rotatable Bonds
3
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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