Molecule

ID:114426

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃S
Molecular Mass
186.18844
Exact Mass
186.00991306
Charge
0
InChI
InChI=1S/C6H6N2O3S/c1-2-3(5(9)10)4(12)8-6(11)7-2/h1H3,(H,9,10)(H2,7,8,11,12)
InChIKey
GESVWGIGCZOZDZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)[nH]c(=O)[nH]c1=S
Isomeric Smiles
c1(=S)c(c([nH]c(=O)[nH]1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.491352
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.177742
LogD (pH = 7.4)
-3.6686516
Log P
-0.17610562
Molar Refractivity
45.8536
Polarizability
17.201302
Polar Surface Area
78.43
Rotatable Bonds
1
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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