Molecule

ID:57972

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c1-6-3-7(2)10(8(11)4-6)14-5-9(12)13/h3-4H,5H2,1-2H3,(H2,12,13)
InChIKey
BQXHCDVNYVJELW-UHFFFAOYSA-N
Canonic Smiles
NC(=O)COc1c(C)cc(cc1Br)C
Isomeric Smiles
c1c(cc(c(c1C)OCC(=O)N)Br)C
Calculated Properties
JChem
Acid pKa
14.70078
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2822106
LogD (pH = 7.4)
2.2822106
Log P
2.2822106
Molar Refractivity
58.1332
Polarizability
22.28933
Polar Surface Area
52.32
Rotatable Bonds
3
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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