Molecule

ID:30295

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₂O₂
Molecular Mass
322.40088
Exact Mass
322.16812795
Charge
0
InChI
InChI=1S/C20H22N2O2/c1-14-5-3-4-6-15(14)9-10-21-13-17-11-16-12-18(24-2)7-8-19(16)22-20(17)23/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,22,23)
InChIKey
ANQBOIPAMSQAOV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(c(=O)[nH]2)CNCCc1ccccc1C
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CNCCc1c(C)cccc1
Calculated Properties
JChem
Acid pKa
14.074807
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.31143987
LogD (pH = 7.4)
1.675254
Log P
3.4065046
Molar Refractivity
98.7151
Polarizability
37.01368
Polar Surface Area
50.36
Rotatable Bonds
6
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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