Molecule

ID:68352

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c9-8-10-5-3-1-2-4(7(11)12)6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
InChIKey
VTUAYVWUPOHGAU-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)c(ccc2)C(=O)O
Isomeric Smiles
s1c(nc2c1c(ccc2)C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.4575129
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8980165
LogD (pH = 7.4)
-1.8552142
Log P
0.7214966
Molar Refractivity
48.5586
Polarizability
19.111708
Polar Surface Area
76.21
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
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Molecule Details
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References
Bioactivity
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