Molecule

ID:52649

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₂O₆S
Molecular Mass
400.48972
Exact Mass
400.16680763
Charge
0
InChI
InChI=1S/C18H28N2O6S/c1-18(2,3)26-17(21)20-9-12(14(19)10-20)11-27(22,23)16-8-13(24-4)6-7-15(16)25-5/h6-8,12,14H,9-11,19H2,1-5H3/t12-,14+/m0/s1
InChIKey
XDKXOJBTCIHJIK-GXTWGEPZSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)C[C@@H]1CN(C[C@H]1N)C(=O)OC(C)(C)C)OC
Isomeric Smiles
[C@H]1(CN(C[C@H]1CS(=O)(=O)c1c(ccc(c1)OC)OC)C(=O)OC(C)(C)C)N
Calculated Properties
JChem
Acid pKa
18.85013
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.039838
LogD (pH = 7.4)
-0.48518777
Log P
0.7142348
Molar Refractivity
100.8329
Polarizability
40.687828
Polar Surface Area
108.16
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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