Molecule

ID:98150

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrF₃NO₃
Molecular Mass
300.0294096
Exact Mass
298.94048969
Charge
0
InChI
InChI=1S/C8H5BrF3NO3/c9-4-5-2-1-3-6(7(5)13(14)15)16-8(10,11)12/h1-3H,4H2
InChIKey
SRMJUKBFCLWETO-UHFFFAOYSA-N
Canonic Smiles
BrCc1cccc(c1[N+](=O)[O-])OC(F)(F)F
Isomeric Smiles
BrCc1c(c(ccc1)OC(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.117079
LogD (pH = 7.4)
4.117079
Log P
4.117079
Molar Refractivity
49.3034
Polarizability
19.34551
Polar Surface Area
55.05
Rotatable Bonds
4
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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