Molecule

ID:80137

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₃N₃O₂S
Molecular Mass
376.64552
Exact Mass
374.94028055
Charge
0
InChI
InChI=1S/C13H8Cl3N3O2S/c1-7-2-4-8(5-3-7)22(20,21)19-12-10(14)9(6-17)18-13(16)11(12)15/h2-5H,1H3,(H,18,19)
InChIKey
BDCOOVZMYRTZKW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nc(Cl)c(c(c1Cl)NS(=O)(=O)c1ccc(cc1)C)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)Nc1c(c(nc(c1Cl)Cl)C#N)Cl
Calculated Properties
JChem
Acid pKa
9.884747
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.030902
LogD (pH = 7.4)
4.0296597
Log P
4.0309176
Molar Refractivity
86.5998
Polarizability
33.84801
Polar Surface Area
82.85
Rotatable Bonds
2
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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