Molecule

ID:84578

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₃
Molecular Mass
260.0846
Exact Mass
258.98440519
Charge
0
InChI
InChI=1S/C9H10BrNO3/c1-3-14-8-7(9(12)13-2)4-6(10)5-11-8/h4-5H,3H2,1-2H3
InChIKey
DRYKICBAPXKRKF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ncc(cc1C(=O)OC)Br
Isomeric Smiles
n1c(c(cc(c1)Br)C(=O)OC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3213968
LogD (pH = 7.4)
2.3213973
Log P
2.3213973
Molar Refractivity
55.0745
Polarizability
21.199963
Polar Surface Area
48.42
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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