Molecule

ID:90167

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BrNO
Molecular Mass
282.17624
Exact Mass
281.04152614
Charge
0
InChI
InChI=1S/C13H16BrNO/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8H2,(H,15,16)
InChIKey
VRUMXGVWUFXLAH-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C(=O)NC1CCCCC1
Isomeric Smiles
N(C1CCCCC1)C(=O)c1cc(ccc1)Br
Calculated Properties
JChem
Acid pKa
14.759262
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6155844
LogD (pH = 7.4)
3.6155853
Log P
3.6155853
Molar Refractivity
68.6701
Polarizability
26.234121
Polar Surface Area
29.1
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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