Molecule

ID:57401

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₂O₄
Molecular Mass
354.39968
Exact Mass
354.15795719
Charge
0
InChI
InChI=1S/C20H22N2O4/c1-12-17(19(23)25-3)18(20(24)26-4)13(2)22(12)10-9-14-11-21-16-8-6-5-7-15(14)16/h5-8,11,21H,9-10H2,1-4H3
InChIKey
JAIKFWUXIOSVGB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)n(c(c1C(=O)OC)C)CCc1c[nH]c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)CCn1c(c(c(c1C)C(=O)OC)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
17.113235
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7947788
LogD (pH = 7.4)
3.7947788
Log P
3.7947788
Molar Refractivity
100.5176
Polarizability
38.734234
Polar Surface Area
73.32
Rotatable Bonds
7
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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