Molecule

ID:54112

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₄
Molecular Mass
262.05742
Exact Mass
260.96366974
Charge
0
InChI
InChI=1S/C8H8BrNO4/c1-2-13-8(12)5-3-7(14-10-5)6(11)4-9/h3H,2,4H2,1H3
InChIKey
GUYZRQOTADGHII-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1noc(c1)C(=O)CBr
Isomeric Smiles
o1c(cc(C(=O)OCC)n1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.700818
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0844141
LogD (pH = 7.4)
1.084412
Log P
1.0844141
Molar Refractivity
51.9189
Polarizability
19.472698
Polar Surface Area
69.4
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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