Molecule

ID:81558

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₄OS
Molecular Mass
292.74406
Exact Mass
292.01855961
Charge
0
InChI
InChI=1S/C12H9ClN4OS/c1-7-2-3-8(6-9(7)13)15-12(18)11-10(16-17-14)4-5-19-11/h2-6H,1H3,(H,15,18)
InChIKey
BDUJGEDLAGCTGD-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccsc1C(=O)Nc1ccc(c(c1)Cl)C
Isomeric Smiles
[N+](=[N-])=Nc1c(C(=O)Nc2cc(c(cc2)C)Cl)scc1
Calculated Properties
JChem
Acid pKa
4.085914
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.7682962
LogD (pH = 7.4)
5.7817235
Log P
4.189326
Molar Refractivity
98.6877
Polarizability
27.568893
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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