Molecule

ID:21772

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₃
Molecular Mass
273.12312
Exact Mass
272.00480628
Charge
0
InChI
InChI=1S/C11H13BrO3/c1-7(2)6-15-10-4-3-8(12)5-9(10)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKey
IRNNDNQWGQNULE-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccc(cc1C(=O)O)Br)C
Isomeric Smiles
c1(C(=O)O)c(OCC(C)C)ccc(c1)Br
Calculated Properties
JChem
Acid pKa
3.5630503
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5552297
LogD (pH = 7.4)
0.13063353
Log P
3.4862132
Molar Refractivity
61.1444
Polarizability
23.57355
Polar Surface Area
46.53
Rotatable Bonds
4
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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