Molecule

ID:32778

General Information
Structure
MolImage
Molecular Formula
C₇H₈BBrO₂
Molecular Mass
214.85222
Exact Mass
213.9800719
Charge
0
InChI
InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
InChIKey
ATRFDLFMCLYROQ-UHFFFAOYSA-N
Canonic Smiles
BrCc1cccc(c1)B(O)O
Isomeric Smiles
c1(cc(ccc1)CBr)B(O)O
Calculated Properties
JChem
Acid pKa
8.734436
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3142483
LogD (pH = 7.4)
2.2949495
Log P
2.3145
Molar Refractivity
43.4539
Polarizability
18.098122
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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