Molecule

ID:37263

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₄
Molecular Mass
275.09594
Exact Mass
273.98407083
Charge
0
InChI
InChI=1S/C10H11BrO4/c1-3-15-9-4-6(10(12)13)7(11)5-8(9)14-2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKey
DVXLGUUTNVHMDI-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C(=O)O)c(cc1OC)Br
Isomeric Smiles
c1(c(cc(c(c1)Br)C(=O)O)OCC)OC
Calculated Properties
JChem
Acid pKa
3.326306
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.28318444
LogD (pH = 7.4)
-0.9793482
Log P
2.4410467
Molar Refractivity
58.612
Polarizability
22.527943
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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