Molecule

ID:32293

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-8(2)9-5-3-4-6-10(9)13-11(14)7-12/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKey
RWHGNHIAMXBZOM-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1C(C)C
Isomeric Smiles
c1(NC(=O)CBr)c(C(C)C)cccc1
Calculated Properties
JChem
Acid pKa
13.692308
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1788044
LogD (pH = 7.4)
3.1788042
Log P
3.1788044
Molar Refractivity
62.8485
Polarizability
23.327034
Polar Surface Area
29.1
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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