Molecule

ID:59567

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₂S
Molecular Mass
206.22114
Exact Mass
206.01499844
Charge
0
InChI
InChI=1S/C9H6N2O2S/c12-9(13)8-7(10-11-14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKey
DQZLGXDVESJWKA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1snnc1c1ccccc1
Isomeric Smiles
c1(c(nns1)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.033687
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.046755895
LogD (pH = 7.4)
-1.0853808
Log P
2.3850815
Molar Refractivity
52.1605
Polarizability
20.578299
Polar Surface Area
63.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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