Molecule

ID:26110

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₃
Molecular Mass
245.06996
Exact Mass
243.97350615
Charge
0
InChI
InChI=1S/C9H9BrO3/c1-2-13-9-3-6(5-11)7(10)4-8(9)12/h3-5,12H,2H2,1H3
InChIKey
LCSRDLZFAXUFGW-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C=O)c(cc1O)Br
Isomeric Smiles
c1(c(cc(c(c1)OCC)O)Br)C=O
Calculated Properties
JChem
Acid pKa
7.1920676
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3414042
LogD (pH = 7.4)
1.938157
Log P
2.3500721
Molar Refractivity
53.4575
Polarizability
20.119
Polar Surface Area
46.53
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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