Molecule

ID:80853

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-3-13-5-7(4-9)8(12)10-6(2)11/h5H,3H2,1-2H3,(H,10,11,12)
InChIKey
KYNBUVJBJSUKGT-UHFFFAOYSA-N
Canonic Smiles
CCO/C=C(/C(=O)NC(=O)C)\C#N
Isomeric Smiles
N(C(=O)/C(=C/OCC)/C#N)C(=O)C
Calculated Properties
JChem
Acid pKa
7.8048105
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.59642833
LogD (pH = 7.4)
-0.736536
Log P
-0.5943055
Molar Refractivity
45.2106
Polarizability
17.1366
Polar Surface Area
79.19
Rotatable Bonds
3
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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