Molecule

ID:121951

General Information
Structure
MolImage
Molecular Formula
C₇H₄Br₂F₃N₃
Molecular Mass
346.9299696
Exact Mass
344.8724058
Charge
0
InChI
InChI=1S/C7H3BrF3N3.BrH/c8-3-1-4-5(12-2-3)14-6(13-4)7(9,10)11;/h1-2H,(H,12,13,14);1H
InChIKey
PMLVUYRBNJWGPU-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)[nH]c(n2)C(F)(F)F.Br
Isomeric Smiles
n1c([nH]c2c1ncc(c2)Br)C(F)(F)F.Br
Calculated Properties
JChem
Acid pKa
7.4959507
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3871522
LogD (pH = 7.4)
2.1759818
Log P
2.3909822
Molar Refractivity
47.4581
Polarizability
17.546692
Polar Surface Area
41.57
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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