Molecule

ID:100192

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrF₃N₂O
Molecular Mass
271.0345496
Exact Mass
269.96155948
Charge
0
InChI
InChI=1S/C7H6BrF3N2O/c8-3-1-4(12)6(13)5(2-3)14-7(9,10)11/h1-2H,12-13H2
InChIKey
RYEPQWQPPUMGJA-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(OC(F)(F)F)c(c(c1)N)N
Isomeric Smiles
Nc1c(c(cc(c1)Br)OC(F)(F)F)N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.513809
LogD (pH = 7.4)
2.51524
Log P
2.515258
Molar Refractivity
46.1519
Polarizability
17.83225
Polar Surface Area
61.27
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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