Molecule

ID:43997

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃N₂
Molecular Mass
265.0299696
Exact Mass
263.9509948
Charge
0
InChI
InChI=1S/C8H4BrF3N2/c9-6-3-14-7-5(6)1-4(2-13-7)8(10,11)12/h1-3H,(H,13,14)
InChIKey
VIYSXRUBYNGMDZ-UHFFFAOYSA-N
Canonic Smiles
FC(c1cnc2c(c1)c(Br)c[nH]2)(F)F
Isomeric Smiles
c1c(cnc2c1c(c[nH]2)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.866053
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8679712
LogD (pH = 7.4)
2.868393
Log P
2.8683984
Molar Refractivity
48.5367
Polarizability
18.266499
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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