Molecule

ID:29688

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇NO₂
Molecular Mass
159.22608
Exact Mass
159.12592879
Charge
0
InChI
InChI=1S/C8H17NO2/c1-6(5-9)7(10)11-8(2,3)4/h6H,5,9H2,1-4H3
InChIKey
ZCDAFFAFDGDAGL-UHFFFAOYSA-N
Canonic Smiles
NCC(C(=O)OC(C)(C)C)C
Isomeric Smiles
C(=O)(OC(C)(C)C)C(CN)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1333005
LogD (pH = 7.4)
-1.048975
Log P
0.83237714
Molar Refractivity
43.852
Polarizability
17.757055
Polar Surface Area
52.32
Rotatable Bonds
4
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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