Molecule

ID:20733

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO
Molecular Mass
284.19212
Exact Mass
283.0571762
Charge
0
InChI
InChI=1S/C13H18BrNO/c1-10-7-12(14)4-5-13(10)16-9-11-3-2-6-15-8-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKey
LSEHVYIJEZGXFV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C)OCC1CCCNC1
Isomeric Smiles
c1(c(OCC2CNCCC2)ccc(c1)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.021777024
LogD (pH = 7.4)
0.67936426
Log P
3.2436643
Molar Refractivity
70.0608
Polarizability
27.330748
Polar Surface Area
21.26
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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