Molecule

ID:100548

General Information
Structure
MolImage
Molecular Formula
C₇H₅BBrF₃O₂
Molecular Mass
268.8236096
Exact Mass
267.95180646
Charge
0
InChI
InChI=1S/C7H5BBrF3O2/c9-6-3-4(7(10,11)12)1-2-5(6)8(13)14/h1-3,13-14H
InChIKey
WMKPVTIMXOLNHA-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1Br)C(F)(F)F)O
Isomeric Smiles
B(c1c(cc(cc1)C(F)(F)F)Br)(O)O
Calculated Properties
JChem
Acid pKa
8.443784
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3139086
LogD (pH = 7.4)
3.2770047
Log P
3.3144
Molar Refractivity
44.2
Polarizability
17.952982
Polar Surface Area
40.46
Rotatable Bonds
2
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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