Molecule

ID:20566

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO
Molecular Mass
284.19212
Exact Mass
283.0571762
Charge
0
InChI
InChI=1S/C13H18BrNO/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2
InChIKey
AYACYMKRWGZHGL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)OCC1CCCCC1
Isomeric Smiles
c1(cc(ccc1OCC1CCCCC1)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8628168
LogD (pH = 7.4)
3.8695974
Log P
3.8696845
Molar Refractivity
70.5894
Polarizability
27.037628
Polar Surface Area
35.25
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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