Molecule

ID:39591

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)10-9(3)13-11-8(2)6-5-7-14(10)11/h5-7H,4H2,1-3H3
InChIKey
LALYREKEVNEKCM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)nc2n1cccc2C
Isomeric Smiles
n12c(c(nc1c(ccc2)C)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6433145
LogD (pH = 7.4)
1.6840801
Log P
1.684627
Molar Refractivity
62.2205
Polarizability
23.093744
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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