Molecule

ID:60675

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₂O₄
Molecular Mass
352.3838
Exact Mass
352.14230713
Charge
0
InChI
InChI=1S/C20H20N2O4/c1-6-26-19(24)15(10-21)16-14-8-12(25-5)7-13-11(2)9-20(3,4)22(17(13)14)18(16)23/h7-9H,6H2,1-5H3/b16-15-
InChIKey
YPOTWQRBIRYNKI-NXVVXOECSA-N
Canonic Smiles
CCOC(=O)/C(=C/1\C(=O)N2c3c1cc(OC)cc3C(=CC2(C)C)C)/C#N
Isomeric Smiles
N12C(=O)/C(=C(\C(=O)OCC)/C#N)/c3c1c(C(=CC2(C)C)C)cc(c3)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7002075
LogD (pH = 7.4)
2.7002075
Log P
2.7002075
Molar Refractivity
97.641
Polarizability
36.798855
Polar Surface Area
79.63
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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