Molecule

ID:131756

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₉S
Molecular Mass
403.40424
Exact Mass
403.09370226
Charge
0
InChI
InChI=1S/C16H21NO9S/c1-8(18)22-7-12-13(23-9(2)19)14(24-10(3)20)15(25-11(4)21)16(26-12)27-6-5-17/h12-16H,6-7H2,1-4H3
InChIKey
ZNQCXCWNORCJGV-UHFFFAOYSA-N
Canonic Smiles
N#CCSC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
CC(=O)OCC1C(C(C(C(O1)SCC#N)OC(=O)C)OC(=O)C)OC(=O)C
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-0.58932155
LogD (pH = 7.4)
-0.58932155
Log P
-0.58932155
Molar Refractivity
88.6123
Polarizability
36.476467
Polar Surface Area
138.22
Rotatable Bonds
11
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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