Molecule

ID:54031

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₂
Molecular Mass
308.80314
Exact Mass
308.1291556
Charge
0
InChI
InChI=1S/C16H20N2O2.ClH/c1-2-20-16(19)14-8-10-18(11-9-14)15(12-17)13-6-4-3-5-7-13;/h3-7,14-15H,2,8-11H2,1H3;1H
InChIKey
MQHDZTKHBBUINV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)C(c1ccccc1)C#N.Cl
Isomeric Smiles
c1cccc(c1)C(N1CCC(CC1)C(=O)OCC)C#N.Cl
Calculated Properties
JChem
Acid pKa
14.919751
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1794593
LogD (pH = 7.4)
2.2375505
Log P
2.2383437
Molar Refractivity
77.3095
Polarizability
30.141722
Polar Surface Area
53.33
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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