Molecule

ID:76635

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₂
Molecular Mass
259.34344
Exact Mass
259.15722892
Charge
0
InChI
InChI=1S/C16H21NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-15,18H,4-5,8-11H2
InChIKey
FACYPGCUJNDXJS-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(C2C1CCCC2)C(=O)c1ccccc1
Isomeric Smiles
N1(C2C(CCCC2)C(CC1)O)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.858994
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9885553
LogD (pH = 7.4)
1.9885615
Log P
1.9885616
Molar Refractivity
74.8121
Polarizability
28.89359
Polar Surface Area
40.54
Rotatable Bonds
1
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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