Molecule

ID:27673

General Information
Structure
Molecular Formula
C₁₁H₉N₃O₃S₂
Molecular Mass
295.33746
Exact Mass
295.00853316
Charge
0
InChI
InChI=1S/C11H9N3O3S2/c1-8-6-11(13-17-8)14-19(15,16)10-4-2-9(3-5-10)12-7-18/h2-6H,1H3,(H,13,14)
InChIKey
LTIWDUKNVMBOEM-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
Isomeric Smiles
S(=O)(=O)(Nc1noc(c1)C)c1ccc(N=C=S)cc1
Calculated Properties
JChem
Acid pKa
5.823898
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4955673
LogD (pH = 7.4)
1.7778447
Log P
2.6413007
Molar Refractivity
76.8583
Polarizability
28.684221
Polar Surface Area
84.56
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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