Molecule

ID:82950

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₂
Molecular Mass
259.34344
Exact Mass
259.15722892
Charge
0
InChI
InChI=1S/C16H21NO2/c1-3-5-6-7-8-9-10-14-11-15(13-17-12-14)16(18)19-4-2/h11-13H,3-8H2,1-2H3
InChIKey
MRRHJAMBKSGEOL-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC#Cc1cncc(c1)C(=O)OCC
Isomeric Smiles
n1cc(cc(c1)C#CCCCCCC)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.32571
LogD (pH = 7.4)
4.325964
Log P
4.325967
Molar Refractivity
74.3531
Polarizability
29.31817
Polar Surface Area
39.19
Rotatable Bonds
9
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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