Molecule

ID:100536

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅BrF₃NO₂
Molecular Mass
320.0621096
Exact Mass
318.94557507
Charge
0
InChI
InChI=1S/C11H5BrF3NO2/c12-8-5-3-1-2-4-6(5)16-9(11(13,14)15)7(8)10(17)18/h1-4H,(H,17,18)
InChIKey
IMXGCAYXSYGXDF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Br)c2ccccc2nc1C(F)(F)F
Isomeric Smiles
n1c(c(c(c2ccccc12)Br)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5216796
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8501037
LogD (pH = 7.4)
0.4521351
Log P
3.8209348
Molar Refractivity
60.46
Polarizability
23.49757
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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