Molecule

ID:81555

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄OS
Molecular Mass
244.27242
Exact Mass
244.0418819
Charge
0
InChI
InChI=1S/C11H8N4OS/c12-15-14-9-6-7-17-10(9)11(16)13-8-4-2-1-3-5-8/h1-7H,(H,13,16)
InChIKey
CSYKOQPQKJFAPC-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccsc1C(=O)Nc1ccccc1
Isomeric Smiles
[N+](=[N-])=Nc1c(C(=O)Nc2ccccc2)scc1
Calculated Properties
JChem
Acid pKa
4.0859213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.783117
LogD (pH = 7.4)
4.7982535
Log P
3.204126
Molar Refractivity
88.8417
Polarizability
23.887672
Polar Surface Area
66.48
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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