Molecule

ID:42628

General Information
Structure
Molecular Formula
C₁₁H₉BrO₃
Molecular Mass
269.09136
Exact Mass
267.97350615
Charge
0
InChI
InChI=1S/C11H9BrO3/c1-6(13)10-4-7-3-8(14-2)5-9(12)11(7)15-10/h3-5H,1-2H3
InChIKey
FHXKRWORVHLLEX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)c2c(c1)cc(o2)C(=O)C
Isomeric Smiles
o1c(cc2c1c(cc(c2)OC)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
14.251122
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2210991
LogD (pH = 7.4)
2.2210991
Log P
2.2210991
Molar Refractivity
59.2654
Polarizability
23.769514
Polar Surface Area
39.44
Rotatable Bonds
2
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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