Molecule

ID:58610

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₃
Molecular Mass
245.06996
Exact Mass
243.97350615
Charge
0
InChI
InChI=1S/C9H9BrO3/c1-12-8-4-9(13-2)7(10)3-6(8)5-11/h3-5H,1-2H3
InChIKey
PXDIELLGFUEAIX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(cc1C=O)Br
Isomeric Smiles
c1c(c(cc(c1C=O)OC)OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1391582
LogD (pH = 7.4)
2.1391582
Log P
2.1391582
Molar Refractivity
53.1912
Polarizability
20.188026
Polar Surface Area
35.53
Rotatable Bonds
3
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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