Molecule

ID:40424

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-2-15-11(14)8-13-10-6-4-3-5-9(10)7-12/h3-6,13H,2,8H2,1H3
InChIKey
SAHHQUFVDZOAEH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CNc1ccccc1C#N
Isomeric Smiles
c1(c(NCC(=O)OCC)cccc1)C#N
Calculated Properties
JChem
Acid pKa
13.282408
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2828054
LogD (pH = 7.4)
1.282805
Log P
1.2828054
Molar Refractivity
57.5757
Polarizability
21.437145
Polar Surface Area
62.12
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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