Molecule

ID:52580

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
InChIKey
LUBGFMZTGFXIIN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCC(=O)CC1
Isomeric Smiles
C1CC(=O)CCN1C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.64095
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.37612623
LogD (pH = 7.4)
0.37612623
Log P
0.37612623
Molar Refractivity
43.1069
Polarizability
16.777683
Polar Surface Area
46.61
Rotatable Bonds
2
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
References
Bioactivity
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