Molecule

ID:16040

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃S
Molecular Mass
188.20432
Exact Mass
188.02556313
Charge
0
InChI
InChI=1S/C6H8N2O3S/c1-3(9)7-6-8-4(2-12-6)5(10)11/h4H,2H2,1H3,(H,10,11)(H,7,8,9)
InChIKey
NORZXAUEMHJPND-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NC1=NC(CS1)C(=O)O
Isomeric Smiles
C1(=NC(C(=O)O)CS1)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.5376086
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.15064
LogD (pH = 7.4)
-3.5436926
Log P
-0.3277656
Molar Refractivity
42.969
Polarizability
16.752926
Polar Surface Area
78.76
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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