Molecule

ID:20623

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO₂
Molecular Mass
294.14388
Exact Mass
293.00514063
Charge
0
InChI
InChI=1S/C13H12BrNO2/c1-16-10-3-5-11(6-4-10)17-13-7-2-9(14)8-12(13)15/h2-8H,15H2,1H3
InChIKey
CCBKNZFJDWTHNG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Oc1ccc(cc1N)Br
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
19.982145
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2553966
LogD (pH = 7.4)
3.2556846
Log P
3.2556884
Molar Refractivity
71.0852
Polarizability
27.064558
Polar Surface Area
44.48
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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