Molecule

ID:95589

General Information
Structure
MolImage
Molecular Formula
C₇H₄Br₃F₃N₂
Molecular Mass
412.8272696
Exact Mass
409.7876688
Charge
0
InChI
InChI=1S/C7H4Br3F3N2/c8-2-1(7(11,12)13)3(9)6(15)4(10)5(2)14/h14-15H2
InChIKey
YRPMDLFWBNCOCX-UHFFFAOYSA-N
Canonic Smiles
Brc1c(N)c(Br)c(c(c1C(F)(F)F)Br)N
Isomeric Smiles
Nc1c(c(c(c(c1Br)C(F)(F)F)Br)N)Br
Calculated Properties
JChem
Acid pKa
18.587463
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4993815
LogD (pH = 7.4)
3.4994988
Log P
3.4995003
Molar Refractivity
64.3009
Polarizability
23.543116
Polar Surface Area
52.04
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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