Molecule

ID:32301

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₂
Molecular Mass
270.12248
Exact Mass
269.00514063
Charge
0
InChI
InChI=1S/C11H12BrNO2/c1-2-7-15-10-6-4-3-5-9(10)13-11(14)8-12/h2-6H,1,7-8H2,(H,13,14)
InChIKey
LRJKHUYERRZPIR-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1ccccc1NC(=O)CBr
Isomeric Smiles
N(c1c(OCC=C)cccc1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.121667
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5073738
LogD (pH = 7.4)
2.507366
Log P
2.5073738
Molar Refractivity
64.2836
Polarizability
23.887302
Polar Surface Area
38.33
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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