Molecule
ID:70168
General Information
Molecular Formula
C₈H₅BrO₂
Molecular Mass
213.0281
Exact Mass
211.9472914
Charge
0
InChI
InChI=1S/C8H5BrO2/c9-6-3-1-2-5-7(10)4-11-8(5)6/h1-3H,4H2
InChIKey
MGCVLLXCJNKGCS-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c1cccc2Br
Isomeric Smiles
O1CC(=O)c2c1c(ccc2)Br
Calculated Properties
JChem
Acid pKa
8.013263
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8419756
LogD (pH = 7.4)
1.7487558
Log P
1.8433037
Molar Refractivity
43.9877
Polarizability
16.931627
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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