Molecule

ID:32644

General Information
Structure
Molecular Formula
C₇H₇BBrFO₂
Molecular Mass
232.8426832
Exact Mass
231.97065008
Charge
0
InChI
InChI=1S/C7H7BBrFO2/c1-4-6(10)3-2-5(9)7(4)8(11)12/h2-3,11-12H,1H3
InChIKey
OHGXSZDTWLRYIJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(Br)ccc(c1C)F)O
Isomeric Smiles
c1(c(ccc(c1C)F)Br)B(O)O
Calculated Properties
JChem
Acid pKa
8.402073
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.037759
LogD (pH = 7.4)
2.9973054
Log P
3.0383
Molar Refractivity
43.4839
Polarizability
17.97018
Polar Surface Area
40.46
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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