Molecule

ID:45992

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₃
Molecular Mass
227.30004
Exact Mass
227.15214354
Charge
0
InChI
InChI=1S/C12H21NO3/c1-9(2)8-15-10-6-13(7-10)11(14)16-12(3,4)5/h10H,1,6-8H2,2-5H3
InChIKey
PVAJZWWKEPECAD-UHFFFAOYSA-N
Canonic Smiles
CC(=C)COC1CN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CC(C1)OCC(=C)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9061923
LogD (pH = 7.4)
1.9061923
Log P
1.9061923
Molar Refractivity
61.8779
Polarizability
24.46618
Polar Surface Area
38.77
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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