Molecule

ID:54040

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₅N₃O₂
Molecular Mass
255.3565
Exact Mass
255.19467706
Charge
0
InChI
InChI=1S/C13H25N3O2/c1-5-11(14-10-8-6-7-9-10)15-16-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKey
LAVPQFBKGSGBMO-UHFFFAOYSA-N
Canonic Smiles
CC/C(=N\NC(=O)OC(C)(C)C)/NC1CCCC1
Isomeric Smiles
C1(N/C(=N/NC(=O)OC(C)(C)C)/CC)CCCC1
Calculated Properties
JChem
Acid pKa
8.97171
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4318812
LogD (pH = 7.4)
2.4452646
Log P
2.4561884
Molar Refractivity
70.7549
Polarizability
27.71994
Polar Surface Area
62.72
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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