Molecule
ID:21828
General Information
Molecular Formula
C₉H₉BrO₃
Molecular Mass
245.06996
Exact Mass
243.97350615
Charge
0
InChI
InChI=1S/C9H9BrO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,11H,2H2,1H3
InChIKey
CMXRBHNFKLKRFS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)Br)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)O)Br)OCC
Calculated Properties
JChem
Acid pKa
7.1540356
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7892659
LogD (pH = 7.4)
2.3634562
Log P
2.798718
Molar Refractivity
52.4356
Polarizability
20.128513
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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