Molecule

ID:67773

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃S
Molecular Mass
186.18844
Exact Mass
186.00991306
Charge
0
InChI
InChI=1S/C6H6N2O3S/c1-12-6-7-2-3(5(10)11)4(9)8-6/h2H,1H3,(H,10,11)(H,7,8,9)
InChIKey
MOAJQWKFKCJUKP-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(c(n1)O)C(=O)O
Isomeric Smiles
c1(nc(c(cn1)C(=O)O)O)SC
Calculated Properties
JChem
Acid pKa
3.572013
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.031580042
LogD (pH = 7.4)
-1.397832
Log P
1.9552138
Molar Refractivity
44.9778
Polarizability
16.542727
Polar Surface Area
83.31
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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