Molecule

ID:44667

General Information
Structure
Molecular Formula
C₁₂H₆BrCl₃O₃S
Molecular Mass
416.50224
Exact Mass
413.82866009
Charge
0
InChI
InChI=1S/C12H6BrCl3O3S/c13-7-1-3-9(4-2-7)20(17,18)19-12-10(15)5-8(14)6-11(12)16/h1-6H
InChIKey
RSAMVTVHHLCMEM-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.7709584
LogD (pH = 7.4)
5.7709584
Log P
5.7709584
Molar Refractivity
82.9776
Polarizability
33.508194
Polar Surface Area
43.37
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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