Molecule

ID:35587

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO
Molecular Mass
284.19212
Exact Mass
283.0571762
Charge
0
InChI
InChI=1S/C13H18BrNO/c1-5-11(14)13(16)15-12-9(3)6-8(2)7-10(12)4/h6-7,11H,5H2,1-4H3,(H,15,16)
InChIKey
KDDUDDQUHKRRBN-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1c(C)cc(cc1C)C)Br
Isomeric Smiles
N(c1c(cc(cc1C)C)C)C(=O)C(Br)CC
Calculated Properties
JChem
Acid pKa
14.181138
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.5653462
LogD (pH = 7.4)
4.565346
Log P
4.5653462
Molar Refractivity
72.7992
Polarizability
26.832407
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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