Molecule

ID:35702

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₂
Molecular Mass
284.14906
Exact Mass
283.02079069
Charge
0
InChI
InChI=1S/C12H14BrNO2/c1-3-11(13)12(16)14-10-6-4-5-9(7-10)8(2)15/h4-7,11H,3H2,1-2H3,(H,14,16)
InChIKey
HHAQKXVZYHXZKI-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cccc(c1)C(=O)C)Br
Isomeric Smiles
C(=O)(Nc1cc(C(=O)C)ccc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.2453375
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5827293
LogD (pH = 7.4)
2.5827289
Log P
2.5827293
Molar Refractivity
68.0784
Polarizability
25.351316
Polar Surface Area
46.17
Rotatable Bonds
4
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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