Molecule

ID:18393

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₂
Molecular Mass
274.35808
Exact Mass
274.16812795
Charge
0
InChI
InChI=1S/C16H22N2O2/c1-3-17(4-2)11-13-12-18(10-9-16(19)20)15-8-6-5-7-14(13)15/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20)
InChIKey
KOPOTRCLDJRTFW-UHFFFAOYSA-N
Canonic Smiles
CCN(Cc1cn(c2c1cccc2)CCC(=O)O)CC
Isomeric Smiles
c1(cn(c2c1cccc2)CCC(=O)O)CN(CC)CC
Calculated Properties
JChem
Acid pKa
4.287158
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.08581505
LogD (pH = 7.4)
-0.0661715
Log P
-0.065728284
Molar Refractivity
80.8651
Polarizability
32.315247
Polar Surface Area
45.47
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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