Molecule

ID:65931

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c9-4-1-8(10)7-2-5-11-6-3-7/h7H,1-3,5-6H2
InChIKey
BEMLWTKUQPQXNH-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)C1CCOCC1
Isomeric Smiles
C(C(=O)C1CCOCC1)C#N
Calculated Properties
JChem
Acid pKa
11.604531
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.47746256
LogD (pH = 7.4)
0.47743583
Log P
0.47746292
Molar Refractivity
40.2689
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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