Molecule

ID:117592

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c11-7(12)6-5-13-8(9-6)10-3-1-2-4-10/h1-5H,(H,11,12)
InChIKey
GQBLTVLHOARDLG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)n1cccc1
Isomeric Smiles
n1c(n2cccc2)scc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.1718676
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.57764155
LogD (pH = 7.4)
-1.8366365
Log P
1.7366
Molar Refractivity
57.3763
Polarizability
17.862167
Polar Surface Area
55.12
Rotatable Bonds
2
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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