Molecule

ID:20758

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO
Molecular Mass
284.19212
Exact Mass
283.0571762
Charge
0
InChI
InChI=1S/C13H18BrNO/c1-10-2-3-13(12(14)8-10)16-9-11-4-6-15-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3
InChIKey
AYSYGLFRHMBOLQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Br)OCC1CCNCC1
Isomeric Smiles
c1(c(OCC2CCNCC2)ccc(c1)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.029313372
LogD (pH = 7.4)
0.43145743
Log P
3.2021074
Molar Refractivity
70.1596
Polarizability
27.336802
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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