Molecule

ID:90723

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c1-5(2)6(8)3-4-7/h5H,3H2,1-2H3
InChIKey
VKZGTORDNRVMIN-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)CC#N)C
Isomeric Smiles
O=C(CC#N)C(C)C
Calculated Properties
JChem
Acid pKa
7.866483
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2981174
LogD (pH = 7.4)
1.172499
Log P
1.2999792
Molar Refractivity
30.7196
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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