Molecule

ID:87748

General Information
Structure
Molecular Formula
C₁₅H₂₂BrNO
Molecular Mass
312.24528
Exact Mass
311.08847633
Charge
0
InChI
InChI=1S/C15H22BrNO/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16/h7-10H,3-6,11-12H2,1-2H3
InChIKey
MSUBAUQKUIUIOU-UHFFFAOYSA-N
Canonic Smiles
CCCCN(C(=O)c1ccccc1Br)CCCC
Isomeric Smiles
N(CCCC)(CCCC)C(=O)c1c(cccc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.687788
LogD (pH = 7.4)
4.687789
Log P
4.687789
Molar Refractivity
80.2998
Polarizability
30.60244
Polar Surface Area
20.31
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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