Molecule

ID:84148

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-8-4-3-5-9(2)11(8)13-10(14)6-7-12/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKey
GPYRMYQULGDTJG-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)Nc1c(C)cccc1C
Isomeric Smiles
N(c1c(cccc1C)C)C(=O)CCBr
Calculated Properties
JChem
Acid pKa
14.489336
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1976507
LogD (pH = 7.4)
3.1976507
Log P
3.1976507
Molar Refractivity
63.4395
Polarizability
23.252684
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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