Molecule

ID:40337

General Information
Structure
Molecular Formula
C₁₂H₄BrF₅O₃S
Molecular Mass
403.119376
Exact Mass
401.89846809
Charge
0
InChI
InChI=1S/C12H4BrF5O3S/c13-5-1-3-6(4-2-5)22(19,20)21-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H
InChIKey
IONOZWRFKSEFLN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.672334
LogD (pH = 7.4)
4.672334
Log P
4.672334
Molar Refractivity
69.6452
Polarizability
26.96727
Polar Surface Area
43.37
Rotatable Bonds
3
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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