Molecule

ID:112894

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-4-14-9(13)8(12)7(5-10)6-11(2)3/h6H,4H2,1-3H3
InChIKey
NYQIQMRBHIKESF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)C(=CN(C)C)C#N
Isomeric Smiles
C(=CN(C)C)(C(=O)C(=O)OCC)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9580673
LogD (pH = 7.4)
0.9580955
Log P
0.95809585
Molar Refractivity
50.9132
Polarizability
18.9588
Polar Surface Area
70.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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