Molecule

ID:28300

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₂S
Molecular Mass
168.17316
Exact Mass
167.99934838
Charge
0
InChI
InChI=1S/C6H4N2O2S/c11-6-8-7-5(10-6)4-2-1-3-9-4/h1-3H,(H,8,11)
InChIKey
UUBKWODOINKONV-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)c1ccco1
Isomeric Smiles
c1(oc(nn1)S)c1occc1
Calculated Properties
JChem
Acid pKa
6.5609884
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7823827
LogD (pH = 7.4)
0.019307848
Log P
0.8171596
Molar Refractivity
51.9592
Polarizability
15.7404785
Polar Surface Area
52.06
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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