Molecule

ID:94311

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃N₂S
Molecular Mass
297.0949696
Exact Mass
295.9230658
Charge
0
InChI
InChI=1S/C8H4BrF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)
InChIKey
XUDUCQCVVBSDGY-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(Br)c2c(c1)[nH]c(n2)S)(F)F
Isomeric Smiles
[nH]1c2c(c(cc(c2)C(F)(F)F)Br)nc1S
Calculated Properties
JChem
Acid pKa
6.786284
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.6566756
LogD (pH = 7.4)
3.0372267
Log P
3.6835623
Molar Refractivity
56.0481
Polarizability
21.850883
Polar Surface Area
28.68
Rotatable Bonds
1
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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