Molecule

ID:81695

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁Cl₃N₂O₅S₂
Molecular Mass
469.74724
Exact Mass
467.9174965
Charge
0
InChI
InChI=1S/C15H11Cl3N2O5S2/c1-7-6-26-12(15(22)23)11(7)20-27(24,25)9-4-2-8(3-5-9)19-14(21)10(16)13(17)18/h2-6,20H,1H3,(H,19,21)(H,22,23)
InChIKey
BZPMTAVYUCWHHU-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1c(C)csc1C(=O)O)Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)NC(=O)C(=C(Cl)Cl)Cl)Nc1c(scc1C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8147206
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.991176
LogD (pH = 7.4)
0.22151509
Log P
3.6820807
Molar Refractivity
116.7791
Polarizability
40.363754
Polar Surface Area
112.57
Rotatable Bonds
5
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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