Molecule

ID:16496

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃NO₆S
Molecular Mass
357.42192
Exact Mass
357.12460846
Charge
0
InChI
InChI=1S/C16H23NO6S/c18-12(11-23-13-6-2-1-3-7-13)10-17-24(21,22)15-9-5-4-8-14(15)16(19)20/h4-5,8-9,12-13,17-18H,1-3,6-7,10-11H2,(H,19,20)
InChIKey
YXXHXVMBCCVMMR-UHFFFAOYSA-N
Canonic Smiles
OC(CNS(=O)(=O)c1ccccc1C(=O)O)COC1CCCCC1
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)cccc1)NCC(COC1CCCCC1)O
Calculated Properties
JChem
Acid pKa
2.1667838
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.537029
LogD (pH = 7.4)
-1.939123
Log P
1.5824957
Molar Refractivity
88.389
Polarizability
35.192127
Polar Surface Area
112.93
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
No Data Available
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Molecule Details
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References
Bioactivity
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