Molecule

ID:78165

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉NO₆S
Molecular Mass
293.33666
Exact Mass
293.09330833
Charge
0
InChI
InChI=1S/C11H19NO6S/c1-10(2,3)18-9(15)12-11(8(13)14)4-6-19(16,17)7-5-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
NECDODYCDAMCKY-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCS(=O)(=O)CC1)C(=O)O)OC(C)(C)C
Isomeric Smiles
S1(=O)(=O)CCC(NC(=O)OC(C)(C)C)(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.409327
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.6658401
LogD (pH = 7.4)
-3.9877274
Log P
-0.58718765
Molar Refractivity
66.7462
Polarizability
27.070002
Polar Surface Area
109.77
Rotatable Bonds
4
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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