Molecule

ID:44134

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂S
Molecular Mass
170.18904
Exact Mass
170.01499844
Charge
0
InChI
InChI=1S/C6H6N2O2S/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11)
InChIKey
DIJACDRUUFIGOD-UHFFFAOYSA-N
Canonic Smiles
Sc1ncc(c(n1)O)C(=O)C
Isomeric Smiles
n1c(c(cnc1S)C(=O)C)O
Calculated Properties
JChem
Acid pKa
8.639632
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3199652
LogD (pH = 7.4)
1.2968862
Log P
1.3202684
Molar Refractivity
43.3753
Polarizability
16.026482
Polar Surface Area
63.08
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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