Molecule

ID:55301

General Information
Structure
MolImage
Molecular Formula
C₅H₁₄O₄S
Molecular Mass
170.22726
Exact Mass
170.06127993
Charge
0
InChI
InChI=1S/C5H12O3S.H2O/c1-5(2)9(7,8)4-3-6;/h5-6H,3-4H2,1-2H3;1H2
InChIKey
BCQGRXNFFDATIT-UHFFFAOYSA-N
Canonic Smiles
OCCS(=O)(=O)C(C)C.O
Isomeric Smiles
CC(S(=O)(=O)CCO)C.O
Calculated Properties
JChem
Acid pKa
14.896579
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7611231
LogD (pH = 7.4)
-0.7611231
Log P
-0.7611231
Molar Refractivity
35.3301
Polarizability
14.802752
Polar Surface Area
54.37
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
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References
Bioactivity
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