Molecule

ID:96671

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃N₂
Molecular Mass
265.0299696
Exact Mass
263.9509948
Charge
0
InChI
InChI=1S/C8H4BrF3N2/c9-7-5-3-4(8(10,11)12)1-2-6(5)13-14-7/h1-3H,(H,13,14)
InChIKey
NJWMXXMBNBUURG-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc2c(c1)c(Br)n[nH]2)(F)F
Isomeric Smiles
[nH]1c2c(cc(cc2)C(F)(F)F)c(n1)Br
Calculated Properties
JChem
Acid pKa
12.88275
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1484303
LogD (pH = 7.4)
3.1484294
Log P
3.1484308
Molar Refractivity
50.5118
Polarizability
18.870886
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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