Molecule

ID:51003

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-4-15-11(14)10-9(6-12)7(2)5-8(3)13-10/h5H,4H2,1-3H3
InChIKey
URBXZTDLXQERON-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc(C)cc(c1C#N)C
Isomeric Smiles
c1(c(c(cc(n1)C)C)C#N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8025919
LogD (pH = 7.4)
1.8025963
Log P
1.8025963
Molar Refractivity
55.6573
Polarizability
21.07818
Polar Surface Area
62.98
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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