Molecule

ID:92585

General Information
Structure
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)13-10-7-5-6-8(2)14(10)11/h5-7H,4H2,1-3H3
InChIKey
LNDVLHZORNVGPO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)nc2n1c(C)ccc2
Isomeric Smiles
n1c2n(c(ccc2)C)c(c1C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3441702
LogD (pH = 7.4)
1.3704212
Log P
1.370767
Molar Refractivity
62.329
Polarizability
23.09408
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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