Molecule

ID:60936

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₄O₃
Molecular Mass
282.33878
Exact Mass
282.16919058
Charge
0
InChI
InChI=1S/C13H22N4O3/c1-3-16-4-6-17(7-5-16)13-14-9-10(12(19)15-13)8-11(18)20-2/h10H,3-9H2,1-2H3,(H,14,15,19)
InChIKey
SPOLJZXSKFCWOX-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)C1=NCC(C(=O)N1)CC(=O)OC
Isomeric Smiles
N1C(=NCC(C1=O)CC(=O)OC)N1CCN(CC1)CC
Calculated Properties
JChem
Acid pKa
13.281914
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-4.0594554
LogD (pH = 7.4)
-1.0829005
Log P
-0.5866593
Molar Refractivity
74.4027
Polarizability
28.642265
Polar Surface Area
74.24
Rotatable Bonds
4
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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