Molecule

ID:37328

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₄
Molecular Mass
275.09594
Exact Mass
273.98407083
Charge
0
InChI
InChI=1S/C10H11BrO4/c1-3-15-8-5-6(10(12)13)4-7(11)9(8)14-2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKey
XMSFRLWXACSEEG-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(cc(c1OC)Br)C(=O)O
Isomeric Smiles
c1(cc(cc(c1OC)OCC)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
4.0079365
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9391833
LogD (pH = 7.4)
-0.71345323
Log P
2.4410467
Molar Refractivity
58.612
Polarizability
22.532204
Polar Surface Area
55.76
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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