Molecule

ID:20798

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈BrNO
Molecular Mass
320.22422
Exact Mass
319.0571762
Charge
0
InChI
InChI=1S/C16H18BrNO/c17-16-14-4-2-1-3-13(14)5-6-15(16)19-11-12-7-9-18-10-8-12/h1-6,12,18H,7-11H2
InChIKey
MLTSICBWAIFESH-UHFFFAOYSA-N
Canonic Smiles
Brc1c(OCC2CCNCC2)ccc2c1cccc2
Isomeric Smiles
c1(c2c(ccc1OCC1CCNCC1)cccc2)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.446742
LogD (pH = 7.4)
0.9075128
Log P
3.6781628
Molar Refractivity
81.5686
Polarizability
33.0116
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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