Molecule
ID:68642
General Information
Molecular Formula
C₈H₅BrO₂
Molecular Mass
213.0281
Exact Mass
211.9472914
Charge
0
InChI
InChI=1S/C8H5BrO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2
InChIKey
BELKVKMBIAENSA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)C(=O)OC2
Isomeric Smiles
C1(=O)OCc2ccc(cc12)Br
Calculated Properties
JChem
Acid pKa
15.239756
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2967026
LogD (pH = 7.4)
2.2967026
Log P
2.2967026
Molar Refractivity
44.2607
Polarizability
16.926811
Polar Surface Area
26.3
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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