Molecule

ID:2077

General Information
Structure
MolImage
Molecular Formula
C₃H₆O₆S
Molecular Mass
170.14114
Exact Mass
169.98850891
Charge
0
InChI
InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChIKey
CQQGIWJSICOUON-REOHCLBHSA-N
Canonic Smiles
OC(=O)[C@H](CS(=O)(=O)O)O
Isomeric Smiles
O[C@@H](CS(=O)(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-7.67
LogD (pH = 5.5)
-6.74
Log P
-1.81
Rotatable Bonds
3
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
-1.58
Polar Surface Area
111.90
Polarizability
13.14
Molar Refractivity
28.78
LOG S
0.75
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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