Molecule

ID:116066

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂N₂O₃
Molecular Mass
242.31468
Exact Mass
242.16304257
Charge
0
InChI
InChI=1S/C12H22N2O3/c1-10(15)9-13-5-7-14(8-6-13)11(16)17-12(2,3)4/h5-9H2,1-4H3
InChIKey
ZJDUNJBZHOOJET-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CN1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(CC(=O)C)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
18.515394
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5514449
LogD (pH = 7.4)
0.7419822
Log P
0.745043
Molar Refractivity
65.3743
Polarizability
25.62741
Polar Surface Area
49.85
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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