Molecule

ID:114090

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃S
Molecular Mass
236.24712
Exact Mass
236.02556313
Charge
0
InChI
InChI=1S/C10H8N2O3S/c13-9-4-3-8(10(14)15)11-12(9)6-7-2-1-5-16-7/h1-5H,6H2,(H,14,15)
InChIKey
OQCBDWFIHXDRRZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(=O)n(n1)Cc1cccs1
Isomeric Smiles
n1n(c(=O)ccc1C(=O)O)Cc1sccc1
Calculated Properties
JChem
Acid pKa
2.7839322
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.131092
LogD (pH = 7.4)
-1.9715551
Log P
1.523727
Molar Refractivity
58.6315
Polarizability
21.636475
Polar Surface Area
69.97
Rotatable Bonds
3
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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