Molecule

ID:20802

General Information
Structure
Molecular Formula
C₁₆H₁₉BrClNO
Molecular Mass
356.68516
Exact Mass
355.03385391
Charge
0
InChI
InChI=1S/C16H18BrNO.ClH/c17-15-3-1-14-10-16(4-2-13(14)9-15)19-11-12-5-7-18-8-6-12;/h1-4,9-10,12,18H,5-8,11H2;1H
InChIKey
LUSBOWCXURAMJQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2)OCC1CCNCC1.Cl
Isomeric Smiles
c1c2c(cc(c1)OCC1CCNCC1)ccc(c2)Br.Cl
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
33.0002
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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