Molecule

ID:18698

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₃
Molecular Mass
288.3416
Exact Mass
288.14739251
Charge
0
InChI
InChI=1S/C16H20N2O3/c19-12-13-9-18(16-4-2-1-3-15(13)16)11-14(20)10-17-5-7-21-8-6-17/h1-4,9,12,14,20H,5-8,10-11H2
InChIKey
QVHFLNIOJDCZLW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)CC(CN1CCOCC1)O
Isomeric Smiles
n1(cc(c2c1cccc2)C=O)CC(CN1CCOCC1)O
Calculated Properties
JChem
Acid pKa
14.421798
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.06482341
LogD (pH = 7.4)
1.1167897
Log P
1.1779953
Molar Refractivity
81.6813
Polarizability
32.35087
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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