Molecule

ID:35567

General Information
Structure
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-3-10(12)11(14)13-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3,(H,13,14)
InChIKey
ZMWFOXBOGQLOMZ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cccc(c1)C)Br
Isomeric Smiles
C(=O)(Nc1cc(ccc1)C)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.545232
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5385032
LogD (pH = 7.4)
3.538503
Log P
3.5385032
Molar Refractivity
62.7168
Polarizability
23.329763
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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