Molecule

ID:91993

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/t12-,13+,14-,15+,16-/m1/s1
InChIKey
ZNQCXCWNORCJGV-DGADGQDISA-N
Canonic Smiles
N#CCS[C@H]1O[C@H](COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
O1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1SCC#N)OC(=O)C)OC(=O)C)OC(=O)C)COC(=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
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation