Molecule

ID:36731

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-8-11(7-13)14-12(16-8)9-3-5-10(15-2)6-4-9/h3-6H,7,13H2,1-2H3
InChIKey
RQHLRQLAMIILNG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc(c(o1)C)CN
Isomeric Smiles
c1c(ccc(c1)c1oc(c(n1)CN)C)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2962508
LogD (pH = 7.4)
0.38829044
Log P
1.1890378
Molar Refractivity
71.4331
Polarizability
24.226091
Polar Surface Area
61.28
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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