Molecule

ID:95073

General Information
Structure
Molecular Formula
C₇H₅BrF₃N
Molecular Mass
240.0205096
Exact Mass
238.95574583
Charge
0
InChI
InChI=1S/C7H5BrF3N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2
InChIKey
BQSYRDIUPNIUGC-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1N)C(F)(F)F
Isomeric Smiles
FC(c1c(c(ccc1)Br)N)(F)F
Calculated Properties
JChem
Acid pKa
18.16548
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.790897
LogD (pH = 7.4)
2.7909207
Log P
2.790921
Molar Refractivity
44.3549
Polarizability
15.839327
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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