Molecule
ID:90884
General Information
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c1-11-5-4-10-8(11)6-2-3-7(14-6)9(12)13/h2-5H,1H3,(H,12,13)
InChIKey
UWNFKEZTYZOKNU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)c1nccn1C
Isomeric Smiles
n1c(c2ccc(s2)C(=O)O)n(cc1)C
Calculated Properties
JChem
Acid pKa
3.1900709
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.14801471
LogD (pH = 7.4)
-1.2901043
Log P
0.43087828
Molar Refractivity
62.9413
Polarizability
20.234428
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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