Molecule

ID:10571

General Information
Structure
MolImage
Molecular Formula
C₆H₆BBrO₂
Molecular Mass
200.82564
Exact Mass
199.96442183
Charge
0
InChI
InChI=1S/C6H6BBrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
InChIKey
AFSSVCNPDKKSRR-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)B(O)O
Isomeric Smiles
c1(cccc(c1)B(O)O)Br
Calculated Properties
JChem
Acid pKa
8.67537
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4313116
LogD (pH = 7.4)
2.4092731
Log P
2.4316
Molar Refractivity
38.2263
Polarizability
16.38122
Polar Surface Area
40.46
Rotatable Bonds
1
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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