Molecule

ID:101792

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey
DFNZFCPEUDSNEO-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1ccccc1Br
Isomeric Smiles
C(=O)(NCc1c(Br)cccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.662655
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3598642
LogD (pH = 7.4)
3.359864
Log P
3.3598642
Molar Refractivity
67.0272
Polarizability
26.068628
Polar Surface Area
38.33
Rotatable Bonds
4
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
References
Bioactivity
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