Molecule

ID:20572

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrNO₃
Molecular Mass
290.15364
Exact Mass
289.03135538
Charge
0
InChI
InChI=1S/C11H16BrNO3/c1-14-4-5-15-6-7-16-11-3-2-9(12)8-10(11)13/h2-3,8H,4-7,13H2,1H3
InChIKey
ABCIHQBDRQTRIP-UHFFFAOYSA-N
Canonic Smiles
COCCOCCOc1ccc(cc1N)Br
Isomeric Smiles
c1(cc(ccc1OCCOCCOC)Br)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6565027
LogD (pH = 7.4)
1.6613876
Log P
1.6614501
Molar Refractivity
66.9314
Polarizability
25.603123
Polar Surface Area
53.71
Rotatable Bonds
7
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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