Molecule

ID:84457

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₃N₃O₂S
Molecular Mass
392.68798
Exact Mass
390.97158068
Charge
0
InChI
InChI=1S/C14H12Cl3N3O2S/c1-7-4-11(8(2)3-10(7)15)23(21,22)20-14(18)9-5-12(16)19-13(17)6-9/h3-6H,1-2H3,(H2,18,20)
InChIKey
SYHRNDJTZHDJRP-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=N)NS(=O)(=O)c1cc(C)c(cc1C)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1C)Cl)C)NC(=N)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.493021
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.4963255
LogD (pH = 7.4)
4.4932876
Log P
4.4963794
Molar Refractivity
105.3868
Polarizability
36.275356
Polar Surface Area
82.91
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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