Molecule

ID:97941

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrF₂O₂
Molecular Mass
251.0249064
Exact Mass
249.94409784
Charge
0
InChI
InChI=1S/C8H5BrF2O2/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,1H3
InChIKey
ZCGAVEFBZYWYJW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(F)c(cc1Br)F
Isomeric Smiles
O=C(c1c(cc(c(c1)F)F)Br)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0308793
LogD (pH = 7.4)
3.0308793
Log P
3.0308793
Molar Refractivity
46.1389
Polarizability
17.40885
Polar Surface Area
26.3
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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