Molecule
ID:121061
General Information
Molecular Formula
C₁₀H₈N₂O₃S
Molecular Mass
236.24712
Exact Mass
236.02556313
Charge
0
InChI
InChI=1S/C10H8N2O3S/c13-10(14)5-15-8-3-1-7(2-4-8)9-6-16-12-11-9/h1-4,6H,5H2,(H,13,14)
InChIKey
ATIGNJDSYXLIRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)c1nnsc1
Isomeric Smiles
n1nc(cs1)c1ccc(OCC(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.5096061
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.0673288
LogD (pH = 7.4)
-1.457205
Log P
1.9153712
Molar Refractivity
57.668
Polarizability
23.114025
Polar Surface Area
72.31
Rotatable Bonds
4
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
No Data Available
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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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