Molecule

ID:95127

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃N₂
Molecular Mass
265.0299696
Exact Mass
263.9509948
Charge
0
InChI
InChI=1S/C8H4BrF3N2/c9-4-1-5(8(10,11)12)7-6(2-4)13-3-14-7/h1-3H,(H,13,14)
InChIKey
SLVHWGQGUCBGGP-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(c2c(c1)[nH]cn2)C(F)(F)F
Isomeric Smiles
n1c[nH]c2c1c(cc(c2)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.640431
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8312278
LogD (pH = 7.4)
2.9050303
Log P
2.906105
Molar Refractivity
48.565
Polarizability
18.821142
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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