Molecule

ID:90179

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₂
Molecular Mass
284.14906
Exact Mass
283.02079069
Charge
0
InChI
InChI=1S/C12H14BrNO2/c1-9(15)10-2-3-12(11(13)8-10)14-4-6-16-7-5-14/h2-3,8H,4-7H2,1H3
InChIKey
FFGSRLSYOANMJK-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1N1CCOCC1)C(=O)C
Isomeric Smiles
N1(c2ccc(cc2Br)C(=O)C)CCOCC1
Calculated Properties
JChem
Acid pKa
16.448515
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1891894
LogD (pH = 7.4)
2.1891894
Log P
2.1891894
Molar Refractivity
67.5867
Polarizability
25.355152
Polar Surface Area
29.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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