Molecule

ID:18394

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₃
Molecular Mass
288.3416
Exact Mass
288.14739251
Charge
0
InChI
InChI=1S/C16H20N2O3/c19-16(20)5-6-18-12-13(11-17-7-9-21-10-8-17)14-3-1-2-4-15(14)18/h1-4,12H,5-11H2,(H,19,20)
InChIKey
WXVWNSBOBTYFPH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cc(c2c1cccc2)CN1CCOCC1
Isomeric Smiles
c1(cn(c2c1cccc2)CCC(=O)O)CN1CCOCC1
Calculated Properties
JChem
Acid pKa
4.2868395
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8416462
LogD (pH = 7.4)
-1.1158254
Log P
-0.8391891
Molar Refractivity
80.4424
Polarizability
32.25673
Polar Surface Area
54.7
Rotatable Bonds
5
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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