Molecule

ID:58129

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₂O₃
Molecular Mass
254.32538
Exact Mass
254.16304257
Charge
0
InChI
InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-6-4-13(5-7-15)8-10(16)14-9-13/h4-9H2,1-3H3,(H,14,16)
InChIKey
HNMWIKVFYHYBKX-UHFFFAOYSA-N
Canonic Smiles
O=C1NCC2(C1)CCN(CC2)C(=O)OC(C)(C)C
Isomeric Smiles
C12(CC(=O)NC1)CCN(CC2)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.610168
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.30661312
LogD (pH = 7.4)
0.30661318
Log P
0.3066132
Molar Refractivity
67.3529
Polarizability
26.36596
Polar Surface Area
58.64
Rotatable Bonds
2
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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