Molecule

ID:45181

General Information
Structure
Molecular Formula
C₇H₄BrClF₃N
Molecular Mass
274.4655696
Exact Mass
272.91677347
Charge
0
InChI
InChI=1S/C7H4BrClF3N/c8-4-2-5(9)3(1-6(4)13)7(10,11)12/h1-2H,13H2
InChIKey
XVITUACFGUYVKU-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Br)c(cc1C(F)(F)F)N
Isomeric Smiles
c1(C(F)(F)F)c(cc(c(c1)N)Br)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3949013
LogD (pH = 7.4)
3.394965
Log P
3.3949656
Molar Refractivity
49.1597
Polarizability
17.860142
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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