Molecule

ID:61415

General Information
Structure
Molecular Formula
C₈H₆BrF₃O₂
Molecular Mass
271.0312496
Exact Mass
269.95032609
Charge
0
InChI
InChI=1S/C8H6BrF3O2/c1-13-6-3-2-5(9)4-7(6)14-8(10,11)12/h2-4H,1H3
InChIKey
QVGIROOBNUFIKC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC(F)(F)F)Br
Isomeric Smiles
COc1c(cc(cc1)Br)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0154386
LogD (pH = 7.4)
4.0154386
Log P
4.0154386
Molar Refractivity
43.2143
Polarizability
18.023382
Polar Surface Area
18.46
Rotatable Bonds
3
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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