Molecule

ID:53875

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c1-2-13-9(12)7-3-4-8(5-10)11-6-7/h3-4,6H,2,5H2,1H3
InChIKey
LPVLWROJDKJMST-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(nc1)CBr
Isomeric Smiles
c1c(ncc(c1)C(=O)OCC)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9697436
LogD (pH = 7.4)
1.9700634
Log P
1.9700675
Molar Refractivity
53.0032
Polarizability
20.33872
Polar Surface Area
39.19
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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