Molecule

ID:51497

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrO₂
Molecular Mass
241.08126
Exact Mass
239.97859153
Charge
0
InChI
InChI=1S/C10H9BrO2/c1-13-7-3-2-6-4-9(11)10(12)8(6)5-7/h2-3,5,9H,4H2,1H3
InChIKey
VTTUAPDDJQOXBO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)C(=O)C(C2)Br
Isomeric Smiles
c12C(=O)C(Cc1ccc(c2)OC)Br
Calculated Properties
JChem
Acid pKa
15.415165
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3479059
LogD (pH = 7.4)
2.3479059
Log P
2.3479059
Molar Refractivity
53.7156
Polarizability
20.4485
Polar Surface Area
26.3
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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