Molecule

ID:68074

General Information
Structure
Molecular Formula
C₁₆H₂₂BrNO₂
Molecular Mass
340.25538
Exact Mass
339.08339095
Charge
0
InChI
InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-7,13H,8-11H2,1-3H3
InChIKey
UEOHLUHRQWYQRT-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)c1ccc(cc1)Br)OC(C)(C)C
Isomeric Smiles
N1(CCC(CC1)c1ccc(cc1)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.130256
LogD (pH = 7.4)
4.130256
Log P
4.130256
Molar Refractivity
84.0969
Polarizability
32.657623
Polar Surface Area
29.54
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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