Molecule

ID:53776

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-9(2)8-16-11-5-3-10(4-6-11)7-12(15)14-13/h3-6,9H,7-8,13H2,1-2H3,(H,14,15)
InChIKey
PLYKLQRNDLKGJY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccc(cc1)OCC(C)C
Isomeric Smiles
C(=O)(NN)Cc1ccc(OCC(C)C)cc1
Calculated Properties
JChem
Acid pKa
12.392902
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5924345
LogD (pH = 7.4)
1.5941813
Log P
1.5942078
Molar Refractivity
63.8793
Polarizability
24.683662
Polar Surface Area
64.35
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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