Molecule

ID:112966

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₂O₃
Molecular Mass
336.3844
Exact Mass
336.14739251
Charge
0
InChI
InChI=1S/C20H20N2O3/c1-25-18(23)15-11-20(16-9-5-6-10-17(16)21-19(20)24)22(13-15)12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,21,24)
InChIKey
LTHUKCPBBFCJFO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CN(C2(C1)C(=O)Nc1c2cccc1)Cc1ccccc1
Isomeric Smiles
C12(N(CC(C2)C(=O)OC)Cc2ccccc2)C(=O)Nc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.530611
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3559251
LogD (pH = 7.4)
2.670144
Log P
2.7964127
Molar Refractivity
95.6232
Polarizability
36.675724
Polar Surface Area
58.64
Rotatable Bonds
4
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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