Molecule

ID:2605

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₁₀S₂
Molecular Mass
361.3461
Exact Mass
361.01373769
Charge
0
InChI
InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7-,9-/m0/s1
InChIKey
GGOAQSGCBDRTHT-AZRUVXNYSA-N
Canonic Smiles
NS(=O)(=O)OC[C@]12OC[C@H]3[C@@H]([C@@H]2OC(O1)(C)C)OS(=O)(=O)O3
Isomeric Smiles
CC1(C)O[C@H]2[C@H]3OS(=O)(=O)O[C@H]3CO[C@@]2(COS(=O)(=O)N)O1
Calculated Properties
JChem
Acid pKa
11.087058
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
-0.6239423
LogD (pH = 7.4)
-0.6240204
Log P
-0.6239413
Molar Refractivity
66.3078
Polarizability
29.411753
Polar Surface Area
149.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.51
LOG S
-1.55
Solubility (Water)
1.01e+01 g/l
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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