Molecule

ID:93857

General Information
Structure
Molecular Formula
C₈H₅Br₂F₃O
Molecular Mass
333.9279096
Exact Mass
331.86592344
Charge
0
InChI
InChI=1S/C8H5Br2F3O/c9-4-5-3-6(1-2-7(5)10)14-8(11,12)13/h1-3H,4H2
InChIKey
TVBXKZSWLSZTRG-UHFFFAOYSA-N
Canonic Smiles
BrCc1cc(ccc1Br)OC(F)(F)F
Isomeric Smiles
Brc1c(cc(cc1)OC(F)(F)F)CBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.9458475
LogD (pH = 7.4)
4.9458475
Log P
4.9458475
Molar Refractivity
49.6015
Polarizability
20.375435
Polar Surface Area
9.23
Rotatable Bonds
3
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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