Molecule

ID:29999

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrO₄
Molecular Mass
271.06418
Exact Mass
269.9527707
Charge
0
InChI
InChI=1S/C10H7BrO4/c11-5-1-2-6-7(3-5)8(4-9(12)13)15-10(6)14/h1-3,8H,4H2,(H,12,13)
InChIKey
RTFXMSNXRSVQLF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1OC(=O)c2c1cc(Br)cc2
Isomeric Smiles
C1(=O)OC(c2c1ccc(c2)Br)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.7483637
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.61394674
LogD (pH = 7.4)
-1.4264091
Log P
2.0714657
Molar Refractivity
54.7149
Polarizability
21.27087
Polar Surface Area
63.6
Rotatable Bonds
2
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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