Molecule

ID:21408

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrF₃NO₂S
Molecular Mass
304.0843096
Exact Mass
302.91764607
Charge
0
InChI
InChI=1S/C7H5BrF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)
InChIKey
IJUIBMWZUXWVLI-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1S(=O)(=O)N)C(F)(F)F
Isomeric Smiles
c1(c(cc(cc1)C(F)(F)F)Br)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.14109
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2257898
LogD (pH = 7.4)
2.2189634
Log P
2.2258778
Molar Refractivity
51.8124
Polarizability
20.20106
Polar Surface Area
60.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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