Molecule
ID:20578
General Information
Molecular Formula
C₁₀H₁₄BrNO
Molecular Mass
244.12826
Exact Mass
243.02587607
Charge
0
InChI
InChI=1S/C10H14BrNO/c1-2-3-6-13-10-5-4-8(11)7-9(10)12/h4-5,7H,2-3,6,12H2,1H3
InChIKey
GIGHUCFBZHSFLT-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1N)Br
Isomeric Smiles
c1(cc(ccc1OCCCC)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0730884
LogD (pH = 7.4)
3.0792215
Log P
3.0793002
Molar Refractivity
58.718
Polarizability
22.272806
Polar Surface Area
35.25
Rotatable Bonds
4
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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