Molecule

ID:21767

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₄
Molecular Mass
275.09594
Exact Mass
273.98407083
Charge
0
InChI
InChI=1S/C10H11BrO4/c1-14-4-5-15-9-3-2-7(11)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey
IJQKYTRADZFFTK-UHFFFAOYSA-N
Canonic Smiles
COCCOc1ccc(cc1C(=O)O)Br
Isomeric Smiles
c1(C(=O)O)c(ccc(c1)Br)OCCOC
Calculated Properties
JChem
Acid pKa
3.5594316
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.26046398
LogD (pH = 7.4)
-1.1618357
Log P
2.1949346
Molar Refractivity
58.4437
Polarizability
22.540205
Polar Surface Area
55.76
Rotatable Bonds
5
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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