Molecule

ID:36720

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₃S₂
Molecular Mass
191.2281
Exact Mass
190.97108503
Charge
0
InChI
InChI=1S/C5H5NO3S2/c7-3(8)1-2-4(9)6-5(10)11-2/h2H,1H2,(H,7,8)(H,6,9,10)
InChIKey
FUQYIQWKYXNCDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1SC(=NC1=O)S
Isomeric Smiles
S1C(C(=O)N=C1S)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5754108
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5186232
LogD (pH = 7.4)
-3.8044686
Log P
0.5302032
Molar Refractivity
42.5176
Polarizability
16.859234
Polar Surface Area
66.73
Rotatable Bonds
2
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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