Molecule

ID:135626

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆NO₂
Molecular Mass
171.2222489
Exact Mass
171.11513865
Charge
0
InChI
InChI=1S/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3/i10+1
InChIKey
WSGDRFHJFJRSFY-DETAZLGJSA-N
Canonic Smiles
[O][15N]1C(C)(C)CC(=O)CC1(C)C
Isomeric Smiles
CC1(CC(=O)CC([15N]1[O])(C)C)C
Calculated Properties
JChem
Acid pKa
19.387045
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8875258
LogD (pH = 7.4)
0.8875258
Log P
0.8875258
Molar Refractivity
45.9257
Polarizability
18.378075
Polar Surface Area
20.31
Rotatable Bonds
0
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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