Molecule

ID:88262

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₄N₂O₈
Molecular Mass
418.48186
Exact Mass
418.23151606
Charge
0
InChI
InChI=1S/C15H30N2O4.C4H4O4/c1-6-19-15(20-7-2)8-9-16-12(10-15)11-17-13(18)21-14(3,4)5;5-3(6)1-2-4(7)8/h12,16H,6-11H2,1-5H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m1./s1
InChIKey
HCNKZGJFFYKTGU-SNXORLAUSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)O.CCOC1(CCN[C@H](C1)CNC(=O)OC(C)(C)C)OCC
Isomeric Smiles
C(=O)(/C=C/C(=O)O)O.C(C)OC1(C[C@@H](NCC1)CNC(=O)OC(C)(C)C)OCC
Calculated Properties
JChem
Acid pKa
15.169751
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.93600976
LogD (pH = 7.4)
0.52136725
Log P
2.1109333
Molar Refractivity
80.5504
Polarizability
32.464024
Polar Surface Area
68.82
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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