Molecule

ID:72379

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO
Molecular Mass
292.17106
Exact Mass
291.02587607
Charge
0
InChI
InChI=1S/C14H14BrNO/c1-2-13(15)14(17)16-12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3,(H,16,17)
InChIKey
AONFVIPUDZZEDR-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc2c(c1)cccc2)Br
Isomeric Smiles
C(=O)(Nc1cc2c(cc1)cccc2)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.387278
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.014559
LogD (pH = 7.4)
4.0145583
Log P
4.014559
Molar Refractivity
74.1258
Polarizability
28.961838
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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