Molecule

ID:136577

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₃
Molecular Mass
245.06996
Exact Mass
243.97350615
Charge
0
InChI
InChI=1S/C9H9BrO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
InChIKey
ZREVPFANJBZHEU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)Br)OC
Isomeric Smiles
COc1ccc(cc1Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.587804
LogD (pH = 7.4)
2.587804
Log P
2.587804
Molar Refractivity
52.1693
Polarizability
20.19284
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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