Molecule

ID:84458

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₄N₃O₂S
Molecular Mass
413.10646
Exact Mass
410.91695826
Charge
0
InChI
InChI=1S/C13H9Cl4N3O2S/c1-6-2-10(9(15)5-8(6)14)23(21,22)20-13(18)7-3-11(16)19-12(17)4-7/h2-5H,1H3,(H2,18,20)
InChIKey
UKDVBRKXFBOCNR-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=N)NS(=O)(=O)c1cc(C)c(cc1Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1c(cc(c(c1)C)Cl)Cl)NC(=N)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
8.207659
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.5862355
LogD (pH = 7.4)
4.531795
Log P
4.5870028
Molar Refractivity
105.1504
Polarizability
36.50454
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
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Molecule Details
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References
Bioactivity
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