Molecule

ID:70983

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃O
Molecular Mass
255.0318496
Exact Mass
253.95541147
Charge
0
InChI
InChI=1S/C8H6BrF3O/c1-13-7-4-5(8(10,11)12)2-3-6(7)9/h2-4H,1H3
InChIKey
FQLLPTWRKUGXEN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1Br)C(F)(F)F
Isomeric Smiles
C(c1cc(c(cc1)Br)OC)(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4621756
LogD (pH = 7.4)
3.4621756
Log P
3.4621756
Molar Refractivity
46.1177
Polarizability
17.212347
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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