Molecule

ID:118526

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrFO₂
Molecular Mass
247.0610232
Exact Mass
245.96916972
Charge
0
InChI
InChI=1S/C9H8BrFO2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
InChIKey
MWSNENBHAODEGV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(F)ccc1CBr
Isomeric Smiles
c1(C(=O)OC)c(ccc(c1)F)CBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.892162
LogD (pH = 7.4)
2.892162
Log P
2.892162
Molar Refractivity
51.1501
Polarizability
19.189873
Polar Surface Area
26.3
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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