Molecule

ID:54036

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃N₃O₂
Molecular Mass
241.32992
Exact Mass
241.17902699
Charge
0
InChI
InChI=1S/C12H23N3O2/c1-5-10(13-9-7-6-8-9)14-15-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKey
LKFXZAXNXLLGIT-UHFFFAOYSA-N
Canonic Smiles
CC/C(=N\NC(=O)OC(C)(C)C)/NC1CCC1
Isomeric Smiles
C1CC(C1)N/C(=N/NC(=O)OC(C)(C)C)/CC
Calculated Properties
JChem
Acid pKa
8.97171
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9873154
LogD (pH = 7.4)
2.000696
Log P
2.0116198
Molar Refractivity
66.1539
Polarizability
25.883608
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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