Molecule

ID:3093

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₄S
Molecular Mass
195.23672
Exact Mass
195.0565289
Charge
0
InChI
InChI=1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1
InChIKey
FGVRMLQUWLZGLJ-VFUOTHLCSA-N
Canonic Smiles
OC[C@H]1S[C@@H](N)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
N[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.770893
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-4.3242903
LogD (pH = 7.4)
-2.9048693
Log P
-2.72829
Molar Refractivity
43.9317
Polarizability
18.258976
Polar Surface Area
106.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.48
LOG S
0.08
Solubility (Water)
2.35e+02 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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