Molecule
ID:84427
General Information
Molecular Formula
C₁₂H₇Cl₄N₃O₃S
Molecular Mass
415.07928
Exact Mass
412.89622282
Charge
0
InChI
InChI=1S/C12H7Cl4N3O3S/c13-8-2-1-7(5-9(8)14)23(21,22)19-18-12(20)6-3-10(15)17-11(16)4-6/h1-5,19H,(H,18,20)
InChIKey
NGYBDXMTEROSKH-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)NNS(=O)(=O)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)Cl)Cl)NNC(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
4.1265006
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.375186
LogD (pH = 7.4)
4.3907146
Log P
3.4828622
Molar Refractivity
90.9372
Polarizability
35.15125
Polar Surface Area
88.16
Rotatable Bonds
3
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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