Molecule

ID:127570

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂NO₁₀S₃-
Molecular Mass
436.49878
Exact Mass
436.04058391
Charge
-1
InChI
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1
InChIKey
GMMLNKINDDUDCF-SISVVIKZSA-M
Canonic Smiles
OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
[O-]S(=O)(=O)O/N=C(/S[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)\CCCCS(=O)C
Calculated Properties
JChem
Acid pKa
-3.7124867
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
-5.3190875
LogD (pH = 7.4)
-5.3190975
Log P
-4.676929
Molar Refractivity
92.4973
Polarizability
38.375496
Polar Surface Area
186.01
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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