Molecule

ID:894

General Information
Structure
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Molecular Formula
C₈H₈Cl₃N₃O₄S₂
Molecular Mass
380.65582
Exact Mass
378.90218079
Charge
0
InChI
InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)
InChIKey
LMJSLTNSBFUCMU-UHFFFAOYSA-N
Canonic Smiles
ClC(C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
Isomeric Smiles
ClC(Cl)C1NS(=O)(=O)c2c(N1)cc(Cl)c(S(=O)(=O)N)c2
Calculated Properties
JChem
Acid pKa
8.32218
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.97276896
LogD (pH = 7.4)
0.9297084
Log P
0.97334945
Molar Refractivity
77.4351
Polarizability
31.037252
Polar Surface Area
118.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.86
LOG S
-2.96
Solubility (Water)
4.15e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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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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