Molecule

ID:1641

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₉S
Molecular Mass
301.271
Exact Mass
301.04675207
Charge
0
InChI
InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKey
WHCJUIFHMJFEFZ-FMDGEEDCSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
-1.8856218
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-5.5419836
LogD (pH = 7.4)
-5.5420227
Log P
-4.9755955
Molar Refractivity
57.0165
Polarizability
24.398226
Polar Surface Area
162.62
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.04
LOG S
-0.85
Solubility (Water)
4.29e+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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