Molecule

ID:8712

General Information
Structure
MolImage
Molecular Formula
C₇H₄Br₂F₃N
Molecular Mass
318.9165696
Exact Mass
316.86625779
Charge
0
InChI
InChI=1S/C7H4Br2F3N/c8-3-1-4(7(10,11)12)6(13)5(9)2-3/h1-2H,13H2
InChIKey
ZYBKXMTWWFTYKN-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(Br)c(c(c1)C(F)(F)F)N
Isomeric Smiles
c1(cc(cc(c1N)Br)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.888008
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5596623
LogD (pH = 7.4)
3.5596735
Log P
3.5596735
Molar Refractivity
51.9777
Polarizability
19.083242
Polar Surface Area
26.02
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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