Molecule

ID:32285

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c1-9(2)8-16-11-6-4-3-5-10(11)14-12(15)7-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKey
HLBGNUDTDAARKZ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1OCC(C)C
Isomeric Smiles
N(c1c(OCC(C)C)cccc1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.129056
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.020427
LogD (pH = 7.4)
3.0204194
Log P
3.0204272
Molar Refractivity
68.8651
Polarizability
25.95753
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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