Molecule

ID:30461

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₄S
Molecular Mass
175.1625
Exact Mass
174.99392865
Charge
0
InChI
InChI=1S/C5H5NO4S/c7-3(8)1-2-4(9)6-5(10)11-2/h2H,1H2,(H,7,8)(H,6,9,10)
InChIKey
NYOCHSASHNVXRM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1SC(=O)NC1=O
Isomeric Smiles
N1C(=O)SC(C1=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4981923
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.374779
LogD (pH = 7.4)
-4.53449
Log P
-0.35081193
Molar Refractivity
36.0689
Polarizability
14.381587
Polar Surface Area
83.47
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
References
Bioactivity
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