Molecule

ID:71704

General Information
Structure
MolImage
Molecular Formula
C₅H₇NO₄S
Molecular Mass
177.17838
Exact Mass
177.00957871
Charge
0
InChI
InChI=1S/C5H7NO4S/c7-1-5(2-8)3(9)6-4(10)11-5/h7-8H,1-2H2,(H,6,9,10)
InChIKey
XNYJWZMBJIYSED-UHFFFAOYSA-N
Canonic Smiles
OCC1(CO)SC(=O)NC1=O
Isomeric Smiles
S1C(C(=O)NC1=O)(CO)CO
Calculated Properties
JChem
Acid pKa
6.219434
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.444947
LogD (pH = 7.4)
-2.5091352
Log P
-1.370054
Molar Refractivity
37.8342
Polarizability
15.069834
Polar Surface Area
86.63
Rotatable Bonds
2
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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