Molecule

ID:88030

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c1-11-7(8-3-2-4-14-8)5-6(10-11)9(12)13/h2-5H,1H3,(H,12,13)
InChIKey
URCWVEMABYSGJA-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1c1cccs1)C(=O)O
Isomeric Smiles
s1c(ccc1)c1cc(nn1C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.159628
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.52663493
LogD (pH = 7.4)
-1.6634378
Log P
1.7889136
Molar Refractivity
63.7492
Polarizability
20.862331
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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