Molecule
ID:21822
General Information
Molecular Formula
C₉H₉BrO₃
Molecular Mass
245.06996
Exact Mass
243.97350615
Charge
0
InChI
InChI=1S/C9H9BrO3/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,11H,2H2,1H3
InChIKey
OGILVZCKMMXBJI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(Br)ccc1O
Isomeric Smiles
c1(C(=O)OCC)c(ccc(c1)Br)O
Calculated Properties
JChem
Acid pKa
9.279675
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4486465
LogD (pH = 7.4)
3.4430714
Log P
3.448718
Molar Refractivity
52.4356
Polarizability
20.123976
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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