Molecule

ID:54883

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrF₃O
Molecular Mass
241.0052696
Exact Mass
239.93976141
Charge
0
InChI
InChI=1S/C7H4BrF3O/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3,12H
InChIKey
INHVNZLKNPJCJD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1O)C(F)(F)F
Isomeric Smiles
C(c1cc(c(cc1)Br)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
7.7194138
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3136878
LogD (pH = 7.4)
3.147714
Log P
3.3162816
Molar Refractivity
41.6354
Polarizability
15.407238
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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