Molecule

ID:41185

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄N₄O₃
Molecular Mass
320.38676
Exact Mass
320.18484065
Charge
0
InChI
InChI=1S/C16H24N4O3/c1-16(2,3)23-15(21)20-10-8-19(9-11-20)13-6-4-12(5-7-13)14(17)18-22/h4-7,22H,8-11H2,1-3H3,(H2,17,18)
InChIKey
XNXLELZXYPNZRJ-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C)\N
Isomeric Smiles
C(=O)(N1CCN(c2ccc(/C(=N/O)/N)cc2)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
10.76284
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1154922
LogD (pH = 7.4)
1.7275863
Log P
1.7458411
Molar Refractivity
89.2593
Polarizability
33.61955
Polar Surface Area
91.39
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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