Molecule

ID:79191

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClN₂O₂S
Molecular Mass
290.72488
Exact Mass
289.99167615
Charge
0
InChI
InChI=1S/C13H7ClN2O2S/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H
InChIKey
WEYGMQKYVNIHJT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Sc1ccc(cc1)Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)Sc1ccc(cc1)Cl)C#N)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.5621204
LogD (pH = 7.4)
4.5621204
Log P
4.5621204
Molar Refractivity
76.5932
Polarizability
28.542868
Polar Surface Area
69.61
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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