Molecule

ID:43198

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₂O₃
Molecular Mass
254.32538
Exact Mass
254.16304257
Charge
0
InChI
InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5/h8H,6-7,9H2,1-5H3/b10-8+
InChIKey
YUSMZDVTEOAHDL-CSKARUKUSA-N
Canonic Smiles
CN(/C=C/1\CN(CCC1=O)C(=O)OC(C)(C)C)C
Isomeric Smiles
C\1(=C/N(C)C)/CN(C(=O)OC(C)(C)C)CCC1=O
Calculated Properties
JChem
Acid pKa
18.564013
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5653171
LogD (pH = 7.4)
1.0990133
Log P
1.1126205
Molar Refractivity
70.2463
Polarizability
26.836615
Polar Surface Area
49.85
Rotatable Bonds
3
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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