Molecule

ID:78034

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂BrNO
Molecular Mass
290.15518
Exact Mass
289.01022601
Charge
0
InChI
InChI=1S/C14H12BrNO/c1-10(17)16-14-8-7-12(15)9-13(14)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)
InChIKey
JUQGQHKZFREBLC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1c1ccccc1)Br
Isomeric Smiles
Brc1cc(c(cc1)NC(=O)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.62451
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.626934
LogD (pH = 7.4)
3.6269338
Log P
3.626934
Molar Refractivity
73.68
Polarizability
28.810379
Polar Surface Area
29.1
Rotatable Bonds
2
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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