Molecule

ID:64008

General Information
Structure
Molecular Formula
C₂₀H₂₈N₂O₆
Molecular Mass
392.44612
Exact Mass
392.19473663
Charge
0
InChI
InChI=1S/C20H28N2O6/c1-20(2,3)28-18(24)21-16-10-15(17(23)26-4)11-22(12-16)19(25)27-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,21,24)
InChIKey
BOZPQGHPJKFXML-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CC(NC(=O)OC(C)(C)C)CN(C1)C(=O)OCc1ccccc1
Isomeric Smiles
N1(C(=O)OCc2ccccc2)CC(C(=O)OC)CC(NC(=O)OC(C)(C)C)C1
Calculated Properties
JChem
Acid pKa
14.363175
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4460523
LogD (pH = 7.4)
2.446052
Log P
2.4460523
Molar Refractivity
101.3845
Polarizability
40.01136
Polar Surface Area
94.17
Rotatable Bonds
8
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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