Molecule

ID:79349

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c1-4-3-7-6(8)5(4)2/h3H2,1-2H3,(H,7,8)
InChIKey
AYGIBSZRMXDJEG-UHFFFAOYSA-N
Canonic Smiles
CC1=C(C)C(=O)NC1
Isomeric Smiles
N1CC(=C(C1=O)C)C
Calculated Properties
JChem
Acid pKa
14.572755
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.21300052
LogD (pH = 7.4)
0.21303298
Log P
0.21303341
Molar Refractivity
31.8363
Polarizability
12.020745
Polar Surface Area
29.1
Rotatable Bonds
0
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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