Molecule

ID:132892

General Information
Structure
MolImage
Molecular Formula
C₃H₁₁NNaO₄S
Molecular Mass
180.17851
Exact Mass
180.03064812
Charge
0
InChI
InChI=1S/C3H9NO3S.Na.H2O/c4-2-1-3-8(5,6)7;;/h1-4H2,(H,5,6,7);;1H2
InChIKey
DTXYMFIBGRVWEV-UHFFFAOYSA-N
Canonic Smiles
NCCCS(=O)(=O)O.O.[Na]
Isomeric Smiles
C(CN)CS(=O)(=O)O.O.[Na]
Calculated Properties
JChem
Acid pKa
-0.9934414
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.554733
LogD (pH = 7.4)
-2.5553977
Log P
-2.5547276
Molar Refractivity
29.4705
Polarizability
12.529763
Polar Surface Area
80.39
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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