Molecule

ID:45130

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₄
Molecular Mass
262.05742
Exact Mass
260.96366974
Charge
0
InChI
InChI=1S/C8H8BrNO4/c1-2-14-8(13)4-3-10-7(12)5(9)6(4)11/h3H,2H2,1H3,(H2,10,11,12)
InChIKey
HRARPHZHORYBEK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(c(c1O)Br)O
Isomeric Smiles
c1(c(c(c(nc1)O)Br)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.7832985
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5217166
LogD (pH = 7.4)
2.5046973
Log P
2.5219378
Molar Refractivity
52.5731
Polarizability
20.064714
Polar Surface Area
79.65
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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