Molecule

ID:56176

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrNO₃
Molecular Mass
298.13258
Exact Mass
297.00005525
Charge
0
InChI
InChI=1S/C12H12BrNO3/c1-7-4-9(13)2-3-10(7)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17)
InChIKey
XZOKUZNXZRYKBF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1ccc(cc1C)Br
Isomeric Smiles
N1(c2ccc(cc2C)Br)CC(CC1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3791776
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.14462061
LogD (pH = 7.4)
-1.445234
Log P
1.9628512
Molar Refractivity
65.6821
Polarizability
25.219225
Polar Surface Area
57.61
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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