Molecule

ID:64822

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃S
Molecular Mass
186.18844
Exact Mass
186.00991306
Charge
0
InChI
InChI=1S/C6H6N2O3S/c1-3(9)8-6-7-2-4(12-6)5(10)11/h2H,1H3,(H,10,11)(H,7,8,9)
InChIKey
SJYFSVDACNOHOD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ncc(s1)C(=O)O
Isomeric Smiles
s1c(cnc1NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2094932
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9243605
LogD (pH = 7.4)
-3.0998578
Log P
0.3440213
Molar Refractivity
42.643
Polarizability
15.594869
Polar Surface Area
79.29
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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