Molecule

ID:75754

General Information
Structure
Molecular Formula
C₁₃H₁₈BrNO
Molecular Mass
284.19212
Exact Mass
283.0571762
Charge
0
InChI
InChI=1S/C13H18BrNO/c1-9(2)15(10(3)4)13(16)11-6-5-7-12(14)8-11/h5-10H,1-4H3
InChIKey
DBWZQUIZKNKCRM-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C(=O)N(C(C)C)C(C)C
Isomeric Smiles
N(C(C)C)(C(C)C)C(=O)c1cc(ccc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5867558
LogD (pH = 7.4)
3.5867567
Log P
3.586757
Molar Refractivity
70.8874
Polarizability
26.942812
Polar Surface Area
20.31
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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