Molecule

ID:12284

General Information
Structure
MolImage
Molecular Formula
C₈H₇Cl₂NO₄S
Molecular Mass
284.11648
Exact Mass
282.94728407
Charge
0
InChI
InChI=1S/C8H7Cl2NO4S/c1-4-6(16(2,14)15)3-5(9)7(10)8(4)11(12)13/h3H,1-2H3
InChIKey
PNBUHMQSSOVURL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Cl)c(Cl)cc(c1C)S(=O)(=O)C
Isomeric Smiles
c1(c(c(c(c(c1)S(=O)(=O)C)C)[N+](=O)[O-])Cl)Cl
Calculated Properties
JChem
Acid pKa
19.670061
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4750493
LogD (pH = 7.4)
2.4750493
Log P
2.4750493
Molar Refractivity
62.0371
Polarizability
24.035852
Polar Surface Area
79.96
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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