Molecule

ID:99179

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₅O
Molecular Mass
291.012776
Exact Mass
289.93656785
Charge
0
InChI
InChI=1S/C8H4BrF5O/c9-1-2-15-8-6(13)4(11)3(10)5(12)7(8)14/h1-2H2
InChIKey
DZKOVQHPLXTXML-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
Fc1c(c(c(c(c1F)F)OCCBr)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3790693
LogD (pH = 7.4)
3.3790693
Log P
3.3790693
Molar Refractivity
45.93
Polarizability
17.033888
Polar Surface Area
9.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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