Molecule

ID:70889

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₂S
Molecular Mass
168.17316
Exact Mass
167.99934838
Charge
0
InChI
InChI=1S/C6H4N2O2S/c9-5(10)4-3-7-6-8(4)1-2-11-6/h1-3H,(H,9,10)
InChIKey
ZGIABSKPSCMXFD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2n1ccs2
Isomeric Smiles
s1c2n(cc1)c(cn2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6422832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9626807
LogD (pH = 7.4)
-3.3840704
Log P
-0.25058517
Molar Refractivity
50.6461
Polarizability
14.470968
Polar Surface Area
54.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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