Molecule

ID:39270

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈N₂O₇
Molecular Mass
408.44552
Exact Mass
408.18965125
Charge
0
InChI
InChI=1S/C20H28N2O7/c1-19(2,3)28-17(26)21-13-10-8-7-9-12(13)15(23)11-14(16(24)25)22-18(27)29-20(4,5)6/h7-10,14H,11H2,1-6H3,(H,21,26)(H,22,27)(H,24,25)
InChIKey
DGUCIMGIPXELHD-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)c1ccccc1NC(=O)OC(C)(C)C
Isomeric Smiles
c1ccc(c(c1)C(=O)CC(C(=O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.3750887
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.8253984
LogD (pH = 7.4)
-0.47230938
Log P
2.9367743
Molar Refractivity
105.515
Polarizability
40.576996
Polar Surface Area
131.03
Rotatable Bonds
10
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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