Molecule

ID:100732

General Information
Structure
Molecular Formula
C₇H₄BrClF₃N
Molecular Mass
274.4655696
Exact Mass
272.91677347
Charge
0
InChI
InChI=1S/C7H4BrClF3N/c8-5-2-3(9)1-4(6(5)13)7(10,11)12/h1-2H,13H2
InChIKey
BSWOSDJUIAUNLF-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Br)c(c(c1)C(F)(F)F)N
Isomeric Smiles
FC(c1c(c(cc(c1)Cl)Br)N)(F)F
Calculated Properties
JChem
Acid pKa
17.691332
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3949602
LogD (pH = 7.4)
3.3949656
Log P
3.3949656
Molar Refractivity
49.1597
Polarizability
17.849686
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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