Molecule

ID:2225

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈NO₉S---
Molecular Mass
316.30552
Exact Mass
316.07022716
Charge
-3
InChI
InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/p-3/t5-,6+,7-,8+,9-/m1/s1
InChIKey
YWOSRVQDYDWMAB-QKCLAQEOSA-K
Canonic Smiles
OC[C@@H]([C@H](CN1C[C@H]([C@@H]([C@H]1CO)O)O)O)OS([O-])([O-])[O-]
Isomeric Smiles
OC[C@H](OS([O-])([O-])[O-])[C@@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO
Calculated Properties
JChem
Acid pKa
13.141821
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-5.4275
LogD (pH = 7.4)
-4.0778227
Log P
-3.938117
Molar Refractivity
62.994
Polarizability
27.110214
Polar Surface Area
182.8
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.93
LOG S
-0.61
Solubility (Water)
8.94e+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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