Molecule

ID:98725

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrF₂O
Molecular Mass
237.0413864
Exact Mass
235.96483328
Charge
0
InChI
InChI=1S/C8H7BrF2O/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-3H,4H2,1H3
InChIKey
IQTBMXJVMUSGSL-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)cc(cc1F)CBr
Isomeric Smiles
BrCc1cc(c(c(c1)F)OC)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8737159
LogD (pH = 7.4)
2.8737159
Log P
2.8737159
Molar Refractivity
45.8044
Polarizability
17.105608
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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