Molecule

ID:43391

General Information
Structure
Molecular Formula
C₁₆H₁₉NO₄S₂
Molecular Mass
353.45636
Exact Mass
353.07555009
Charge
0
InChI
InChI=1S/C16H19NO4S2/c1-16(2,3)21-15(18)17-14(13-10-7-11-22-13)23(19,20)12-8-5-4-6-9-12/h4-11,14H,1-3H3,(H,17,18)
InChIKey
DEFHMKWGLKDPMI-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(S(=O)(=O)c1ccccc1)c1cccs1
Isomeric Smiles
S(=O)(=O)(C(NC(=O)OC(C)(C)C)c1sccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.350187
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.699574
LogD (pH = 7.4)
3.6995697
Log P
3.699574
Molar Refractivity
88.9689
Polarizability
35.703938
Polar Surface Area
72.47
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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