Molecule

ID:35712

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c1-3-9-6-5-7-10(8-9)14-12(15)11(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,14,15)
InChIKey
BGHIPYYCDXBKPA-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1)NC(=O)C(CC)Br
Isomeric Smiles
C(=O)(Nc1cc(ccc1)CC)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.5355625
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.983072
LogD (pH = 7.4)
3.9830716
Log P
3.983072
Molar Refractivity
67.3178
Polarizability
25.151646
Polar Surface Area
29.1
Rotatable Bonds
4
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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