Molecule

ID:58865

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃N₂
Molecular Mass
265.0299696
Exact Mass
263.9509948
Charge
0
InChI
InChI=1S/C8H4BrF3N2/c9-5-1-2-13-7-4(5)3-6(14-7)8(10,11)12/h1-3H,(H,13,14)
InChIKey
KGQCJUOLKGWKSW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccnc2c1cc([nH]2)C(F)(F)F
Isomeric Smiles
c12c(c(ccn1)Br)cc([nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.993375
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7878232
LogD (pH = 7.4)
2.7883825
Log P
2.7883997
Molar Refractivity
48.4142
Polarizability
18.266693
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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