Molecule

ID:35718

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-3-9-6-4-5-7-10(9)13-11(14)8(2)12/h4-8H,3H2,1-2H3,(H,13,14)
InChIKey
LWJAXGNJDOGSJL-UHFFFAOYSA-N
Canonic Smiles
CCc1ccccc1NC(=O)C(Br)C
Isomeric Smiles
C(=O)(Nc1c(CC)cccc1)C(Br)C
Calculated Properties
JChem
Acid pKa
13.617806
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4605496
LogD (pH = 7.4)
3.4605494
Log P
3.4605496
Molar Refractivity
62.7938
Polarizability
23.329382
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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