Molecule

ID:42855

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₅S
Molecular Mass
354.42128
Exact Mass
354.12494281
Charge
0
InChI
InChI=1S/C16H22N2O5S/c1-3-23-16(20)18-10-8-17(9-11-18)12-15(19)13-4-6-14(7-5-13)24(2,21)22/h4-7H,3,8-12H2,1-2H3
InChIKey
JURGBSDQQWPAKH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCN(CC1)CC(=O)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)CN2CCN(C(=O)OCC)CC2)cc1)C
Calculated Properties
JChem
Acid pKa
16.560936
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.31171304
LogD (pH = 7.4)
0.3127995
Log P
0.31281337
Molar Refractivity
90.5869
Polarizability
35.694214
Polar Surface Area
83.99
Rotatable Bonds
6
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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