Molecule

ID:39964

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃
Molecular Mass
156.13932
Exact Mass
156.05349213
Charge
0
InChI
InChI=1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)
InChIKey
HSOGVWWWGVFXGF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(=O)CC#N
Isomeric Smiles
N(C(=O)OCC)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
4.732802
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.92310363
LogD (pH = 7.4)
-1.9848217
Log P
-0.11540362
Molar Refractivity
35.7274
Polarizability
13.76125
Polar Surface Area
79.19
Rotatable Bonds
3
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
References
Bioactivity
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