Molecule

ID:24977

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₃
Molecular Mass
245.06996
Exact Mass
243.97350615
Charge
0
InChI
InChI=1S/C9H9BrO3/c1-12-8-4-7(10)9(13-2)3-6(8)5-11/h3-5H,1-2H3
InChIKey
BIFWGDWGCZLCHF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(OC)c(cc1OC)Br
Isomeric Smiles
c1(c(cc(c(c1)OC)Br)OC)C=O
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
20.187881
Polar Surface Area
35.53
Rotatable Bonds
3
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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