Molecule
ID:20571
General Information
Molecular Formula
C₁₀H₁₄BrNO₂
Molecular Mass
260.12766
Exact Mass
259.02079069
Charge
0
InChI
InChI=1S/C10H14BrNO2/c1-2-13-5-6-14-10-4-3-8(11)7-9(10)12/h3-4,7H,2,5-6,12H2,1H3
InChIKey
IUNLIXWIKYDKRR-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccc(cc1N)Br
Isomeric Smiles
c1(cc(ccc1OCCOCC)Br)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0596156
LogD (pH = 7.4)
2.0651624
Log P
2.0652337
Molar Refractivity
60.6365
Polarizability
23.027618
Polar Surface Area
44.48
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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