Molecule

ID:39590

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-4-16-12(15)11-9(3)13-10-7-8(2)5-6-14(10)11/h5-7H,4H2,1-3H3
InChIKey
CQNUHMHESISBRX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)nc2n1ccc(c2)C
Isomeric Smiles
c1(n2c(nc1C)cc(cc2)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6589171
LogD (pH = 7.4)
1.6842932
Log P
1.684627
Molar Refractivity
62.2205
Polarizability
23.09417
Polar Surface Area
43.6
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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