Molecule

ID:21713

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₃
Molecular Mass
259.09654
Exact Mass
257.98915621
Charge
0
InChI
InChI=1S/C10H11BrO3/c1-2-7-3-4-9(8(11)5-7)14-6-10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
InChIKey
AWXJDESUOGJGQO-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(c(c1)Br)OCC(=O)O
Isomeric Smiles
c1(c(OCC(=O)O)ccc(c1)CC)Br
Calculated Properties
JChem
Acid pKa
2.888859
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4575832
LogD (pH = 7.4)
-0.4660894
Log P
3.0203006
Molar Refractivity
55.8708
Polarizability
21.72551
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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