Molecule

ID:111947

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3
InChIKey
NWOKVFOTWMZMHL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)C)C#N
Isomeric Smiles
CCOC(=O)C(C#N)C(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.01
LogD (pH = 5.5)
0.29
Log P
0.29
Rotatable Bonds
4
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.37
Polar Surface Area
67.16
Polarizability
15.18
Molar Refractivity
37.33
LOG S
-0.52
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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