Molecule
ID:80085
General Information
Molecular Formula
C₂₀H₂₆N₂O₇
Molecular Mass
406.42964
Exact Mass
406.17400118
Charge
0
InChI
InChI=1S/C20H26N2O7/c1-13(28-20(2,3)4)17(18(25)29-22-15(23)10-11-16(22)24)21-19(26)27-12-14-8-6-5-7-9-14/h5-9,13,17H,10-12H2,1-4H3,(H,21,26)
InChIKey
AKQWPEOOTKFCGI-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(OC(C)(C)C)C)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
Isomeric Smiles
N1(OC(=O)C(NC(=O)OCc2ccccc2)C(OC(C)(C)C)C)C(=O)CCC1=O
Calculated Properties
JChem
Acid pKa
13.039654
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.020236
LogD (pH = 7.4)
2.0202353
Log P
2.0202363
Molar Refractivity
101.2504
Polarizability
40.135174
Polar Surface Area
111.24
Rotatable Bonds
10
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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