Molecule
ID:114092
General Information
Molecular Formula
C₆H₆N₂O₂S
Molecular Mass
170.18904
Exact Mass
170.01499844
Charge
0
InChI
InChI=1S/C6H6N2O2S/c9-6(10)4-11-5-2-1-3-7-8-5/h1-3H,4H2,(H,9,10)
InChIKey
CSROZUPCZJTLSR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1cccnn1
Isomeric Smiles
n1ncccc1SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0687068
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2591872
LogD (pH = 7.4)
-3.3042724
Log P
0.017351404
Molar Refractivity
43.069
Polarizability
15.879
Polar Surface Area
63.08
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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