Molecule

ID:40342

General Information
Structure
Molecular Formula
C₁₂H₃BrClF₅O₃S
Molecular Mass
437.564436
Exact Mass
435.85949574
Charge
0
InChI
InChI=1S/C12H3BrClF5O3S/c13-4-1-2-6(5(14)3-4)23(20,21)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
InChIKey
IJNHXVWTRCYNQH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)Cl)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c(cc(cc1)Br)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.2763786
LogD (pH = 7.4)
5.2763786
Log P
5.2763786
Molar Refractivity
74.45
Polarizability
29.012789
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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