Molecule

ID:82027

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀Br₃NO₂
Molecular Mass
474.0261
Exact Mass
470.90441489
Charge
0
InChI
InChI=1S/C14H20Br3NO2/c1-12(2)13(10(16)17)3-4-14(12,9(13)15)11(19)18-5-7-20-8-6-18/h9-10H,3-8H2,1-2H3
InChIKey
MGCRERZVHHMPKR-UHFFFAOYSA-N
Canonic Smiles
O=C(C12CCC(C1Br)(C2(C)C)C(Br)Br)N1CCOCC1
Isomeric Smiles
N1(C(=O)C23C(C)(C)C(C2Br)(C(Br)Br)CC3)CCOCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5550408
LogD (pH = 7.4)
2.555043
Log P
2.555043
Molar Refractivity
88.9892
Polarizability
34.915524
Polar Surface Area
29.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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