Molecule

ID:131102

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c1-7(10)11-8(6-9)4-2-3-5-8/h2-5H2,1H3
InChIKey
AZKPIKSWYJXJTB-UHFFFAOYSA-N
Canonic Smiles
N#CC1(CCCC1)OC(=O)C
Isomeric Smiles
CC(=O)OC1(CCCC1)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0413295
LogD (pH = 7.4)
1.0413295
Log P
1.0413295
Molar Refractivity
38.9297
Polarizability
15.379294
Polar Surface Area
50.09
Rotatable Bonds
2
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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