Molecule

ID:88111

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c1-6(2,5-7)3-4-8/h4H,3H2,1-2H3
InChIKey
LZDOLLMSOPKBIE-UHFFFAOYSA-N
Canonic Smiles
O=CCC(C#N)(C)C
Isomeric Smiles
O=CCC(C)(C)C#N
Calculated Properties
JChem
Acid pKa
13.719712
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.59985024
LogD (pH = 7.4)
0.59985
Log P
0.59985024
Molar Refractivity
30.6664
Polarizability
11.704166
Polar Surface Area
40.86
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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