Molecule

ID:98328

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrF₃O₃
Molecular Mass
299.0413496
Exact Mass
297.94524071
Charge
0
InChI
InChI=1S/C9H6BrF3O3/c1-15-8(14)5-3-2-4-6(7(5)10)16-9(11,12)13/h2-4H,1H3
InChIKey
MSYCBVWTKMSLJH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1Br)OC(F)(F)F
Isomeric Smiles
O(C(=O)c1c(c(ccc1)OC(F)(F)F)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.176587
LogD (pH = 7.4)
4.176587
Log P
4.176587
Molar Refractivity
48.7764
Polarizability
20.01642
Polar Surface Area
35.53
Rotatable Bonds
4
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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