Molecule

ID:69347

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrF₃NO
Molecular Mass
241.9933296
Exact Mass
240.93501038
Charge
0
InChI
InChI=1S/C6H3BrF3NO/c7-3-1-4(6(8,9)10)5(12)11-2-3/h1-2H,(H,11,12)
InChIKey
OPLCXLXORZDTMX-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C(F)(F)F)O
Isomeric Smiles
c1(c(cc(cn1)Br)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
9.625973
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.693034
LogD (pH = 7.4)
2.6905296
Log P
2.6930666
Molar Refractivity
39.792
Polarizability
14.697544
Polar Surface Area
33.12
Rotatable Bonds
1
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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