Molecule

ID:28595

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrClO₃S
Molecular Mass
285.54274
Exact Mass
283.89095473
Charge
0
InChI
InChI=1S/C7H6BrClO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,1H3
InChIKey
LTVLATJRJIBHDR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Br)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)OC)Br)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.53063
LogD (pH = 7.4)
2.53063
Log P
2.53063
Molar Refractivity
54.3382
Polarizability
21.98239
Polar Surface Area
43.37
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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