Molecule

ID:3957

General Information
Structure
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Molecular Formula
C₈H₁₃NO₂
Molecular Mass
155.19432
Exact Mass
155.09462866
Charge
0
InChI
InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
InChIKey
HJJPJSXJAXAIPN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1=CCCN(C1)C
Isomeric Smiles
COC(=O)C1=CCCN(C)C1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.24
LogD (pH = 5.5)
-2.01
Log P
0.65
Rotatable Bonds
2
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
8.23
Polar Surface Area
29.54
Polarizability
16.81
Molar Refractivity
43.86
LOG S
-0.05
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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