Molecule

ID:70733

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c7-4-5-2-1-3-6(5)8/h5H,1-3H2
InChIKey
IPMQSLPLJDKUPI-UHFFFAOYSA-N
Canonic Smiles
N#CC1CCCC1=O
Isomeric Smiles
C1(=O)C(CCC1)C#N
Calculated Properties
JChem
Acid pKa
12.467171
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8362533
LogD (pH = 7.4)
0.83624965
Log P
0.83625335
Molar Refractivity
28.9174
Polarizability
10.987233
Polar Surface Area
40.86
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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