Molecule

ID:95076

General Information
Structure
Molecular Formula
C₈H₇BrF₂O
Molecular Mass
237.0413864
Exact Mass
235.96483328
Charge
0
InChI
InChI=1S/C8H7BrF2O/c1-2-12-6-4-3-5(9)7(10)8(6)11/h3-4H,2H2,1H3
InChIKey
OJZVBJOHBGYINN-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1F)F)Br
Isomeric Smiles
Fc1c(ccc(c1F)Br)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.226539
LogD (pH = 7.4)
3.226539
Log P
3.226539
Molar Refractivity
45.3254
Polarizability
17.195498
Polar Surface Area
9.23
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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