Molecule

ID:81269

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-4-12-8(11)7(5-9)6-10(2)3/h6H,4H2,1-3H3
InChIKey
RZEPXNTYHXGQOO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/N(C)C)/C#N
Isomeric Smiles
N#C/C(=C\N(C)C)/C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6682267
LogD (pH = 7.4)
0.668868
Log P
0.66887623
Molar Refractivity
45.5672
Polarizability
17.000683
Polar Surface Area
53.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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