Molecule

ID:97609

General Information
Structure
Molecular Formula
C₇H₄BrClF₃NO
Molecular Mass
290.4649696
Exact Mass
288.91168809
Charge
0
InChI
InChI=1S/C7H4BrClF3NO/c8-3-1-4(9)6(13)5(2-3)14-7(10,11)12/h1-2H,13H2
InChIKey
CBYDCLRHYHXERY-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(OC(F)(F)F)c(c(c1)Cl)N
Isomeric Smiles
Nc1c(cc(cc1Cl)Br)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
17.868326
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.94815
LogD (pH = 7.4)
3.9482276
Log P
3.9482288
Molar Refractivity
46.2563
Polarizability
18.679417
Polar Surface Area
35.25
Rotatable Bonds
2
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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