Molecule

ID:6813

General Information
Structure
MolImage
Molecular Formula
C₆H₂BrClF₃N
Molecular Mass
260.4389896
Exact Mass
258.90112341
Charge
0
InChI
InChI=1S/C6H2BrClF3N/c7-5-4(8)1-3(2-12-5)6(9,10)11/h1-2H
InChIKey
SMTKGMYGLYWNDL-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)Br)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2117412
LogD (pH = 7.4)
3.2117412
Log P
3.2117412
Molar Refractivity
43.1446
Polarizability
16.032274
Polar Surface Area
12.89
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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