Molecule

ID:77765

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrO₃
Molecular Mass
205.0061
Exact Mass
203.94220602
Charge
0
InChI
InChI=1S/C6H5BrO3/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,1H3
InChIKey
XXUUZVIMSVBWIQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccoc1Br
Isomeric Smiles
o1ccc(c1Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5860764
LogD (pH = 7.4)
1.5860764
Log P
1.5860764
Molar Refractivity
38.0015
Polarizability
14.821829
Polar Surface Area
39.44
Rotatable Bonds
2
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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