Molecule

ID:39965

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-3-14-6-7(5-10)8(12)11-9(13)15-4-2/h6H,3-4H2,1-2H3,(H,11,12,13)/b7-6+
InChIKey
JNZGHWBZWCEXEJ-VOTSOKGWSA-N
Canonic Smiles
CCO/C=C(/C(=O)NC(=O)OCC)\C#N
Isomeric Smiles
C(=C\OCC)(/C(=O)NC(=O)OCC)\C#N
Calculated Properties
JChem
Acid pKa
4.561779
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.56284845
LogD (pH = 7.4)
-1.5097531
Log P
0.38179356
Molar Refractivity
51.5828
Polarizability
19.709787
Polar Surface Area
88.42
Rotatable Bonds
5
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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