Molecule

ID:43385

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₄O₃
Molecular Mass
318.37088
Exact Mass
318.16919058
Charge
0
InChI
InChI=1S/C16H22N4O3/c1-3-23-16(22)14-10-13(11-17)12(2)18-15(14)20-6-4-19(5-7-20)8-9-21/h10,21H,3-9H2,1-2H3
InChIKey
MOCNLMVNRBGPKW-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1nc(C)c(cc1C(=O)OCC)C#N
Isomeric Smiles
c1(c(nc(c(c1)C(=O)OCC)N1CCN(CC1)CCO)C)C#N
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.5409095
LogD (pH = 7.4)
0.8189719
Log P
0.9628436
Molar Refractivity
88.0726
Polarizability
32.93217
Polar Surface Area
89.69
Rotatable Bonds
6
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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