Molecule

ID:30300

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₂O₄
Molecular Mass
352.3838
Exact Mass
352.14230713
Charge
0
InChI
InChI=1S/C20H20N2O4/c1-24-16-4-2-13(3-5-16)11-21-12-15-8-14-9-18-19(26-7-6-25-18)10-17(14)22-20(15)23/h2-5,8-10,21H,6-7,11-12H2,1H3,(H,22,23)
InChIKey
YHBOGXSZZLIIJE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNCc1cc2cc3OCCOc3cc2[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cc1c(c2)OCCO1)CNCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
13.638127
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.5529793
LogD (pH = 7.4)
1.1634015
Log P
2.1175547
Molar Refractivity
99.8763
Polarizability
37.777084
Polar Surface Area
68.82
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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