Molecule

ID:111170

General Information
Structure
MolImage
Molecular Formula
C₃H₆INaO₄S
Molecular Mass
288.03658
Exact Mass
287.89292195
Charge
0
InChI
InChI=1S/C3H7IO4S.Na/c4-2-1-3(5)9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1/p-1
InChIKey
OHRDAFYRDKDZCO-UHFFFAOYSA-M
Canonic Smiles
ICCC(S(=O)(=O)[O-])O.[Na+]
Isomeric Smiles
[Na+].OC(CCI)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-1.5563451
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9227479
LogD (pH = 7.4)
-1.9227592
Log P
0.45364192
Molar Refractivity
38.9318
Polarizability
17.015991
Polar Surface Area
77.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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