Molecule

ID:12005

General Information
Structure
Molecular Formula
C₈H₅BrF₄O
Molecular Mass
273.0223128
Exact Mass
271.94598966
Charge
0
InChI
InChI=1S/C8H5BrF4O/c1-14-8-6(12)4(10)3(2-9)5(11)7(8)13/h2H2,1H3
InChIKey
SNPXIYPEWUELMV-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)c(F)c(c(c1F)F)CBr
Isomeric Smiles
C(Br)c1c(c(c(OC)c(c1F)F)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1591196
LogD (pH = 7.4)
3.1591196
Log P
3.1591196
Molar Refractivity
46.2372
Polarizability
17.024084
Polar Surface Area
9.23
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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