Molecule
ID:35741
General Information
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-2-10(12)11(14)13-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)
InChIKey
SPCUANDFINTRDY-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NCc1ccccc1)Br
Isomeric Smiles
C(=O)(NCc1ccccc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.197441
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7319865
LogD (pH = 7.4)
2.731986
Log P
2.7319865
Molar Refractivity
60.7298
Polarizability
23.410114
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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