Molecule

ID:43782

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c11-8-7(10-12)9-5-3-1-2-4-6(5)13-8/h1-4,12H,(H,9,10)
InChIKey
XGDUYBWNEVQFRU-UHFFFAOYSA-N
Canonic Smiles
O/N=c\1/[nH]c2ccccc2sc1=O
Isomeric Smiles
c\1(=N/O)/c(=O)sc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
7.779519
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4829069
LogD (pH = 7.4)
1.3344682
Log P
1.4851913
Molar Refractivity
51.4696
Polarizability
19.00644
Polar Surface Area
61.69
Rotatable Bonds
0
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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