Molecule
ID:81559
General Information
Molecular Formula
C₁₀H₁₀Cl₄N₂O₃S
Molecular Mass
380.075
Exact Mass
377.91662391
Charge
0
InChI
InChI=1S/C10H10Cl4N2O3S/c1-19-4-8(14)10(15)16-20(17,18)9-3-6(12)5(11)2-7(9)13/h2-3,8H,4H2,1H3,(H2,15,16)
InChIKey
XXWKNZXHVRWAOA-UHFFFAOYSA-N
Canonic Smiles
COCC(C(=N)NS(=O)(=O)c1cc(Cl)c(cc1Cl)Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1c(cc(c(c1)Cl)Cl)Cl)NC(=N)C(Cl)COC
Calculated Properties
JChem
Acid pKa
7.534172
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0914643
LogD (pH = 7.4)
2.8908212
Log P
3.095005
Molar Refractivity
90.2102
Polarizability
32.250763
Polar Surface Area
79.25
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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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
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Bioactivity
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