Molecule
ID:74633
General Information
Molecular Formula
C₂₀H₁₆N₂O₄
Molecular Mass
348.35204
Exact Mass
348.111007
Charge
0
InChI
InChI=1S/C20H16N2O4/c1-19(2)7-13(23)15-14(8-19)26-18(22)12(9-21)20(15)16(24)10-5-3-4-6-11(10)17(20)25/h3-6H,7-8,22H2,1-2H3
InChIKey
XJMNNRJYYBTTFM-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)OC2=C(C31C(=O)c1c(C3=O)cccc1)C(=O)CC(C2)(C)C
Isomeric Smiles
O1C2=C(C3(C(=C1N)C#N)C(=O)c1ccccc1C3=O)C(=O)CC(C2)(C)C
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.5439582
LogD (pH = 7.4)
1.5439758
Log P
1.5439761
Molar Refractivity
104.4303
Polarizability
35.32138
Polar Surface Area
110.25
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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