Molecule

ID:38194

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3,(H2,9,10)
InChIKey
XJENSZIDXWFFGW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(CCC1)C(=O)N
Isomeric Smiles
C1CCC1(C(=O)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.904843
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4444855
LogD (pH = 7.4)
0.4444855
Log P
0.4444855
Molar Refractivity
42.202
Polarizability
16.777683
Polar Surface Area
69.39
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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