Molecule

ID:95313

General Information
Structure
Molecular Formula
C₇H₃Br₂F₃O₂
Molecular Mass
335.9007296
Exact Mass
333.845188
Charge
0
InChI
InChI=1S/C7H3Br2F3O2/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2,13H
InChIKey
ASLQYTWSSMJOND-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1cc(Br)c(c(c1)Br)O)(F)F
Isomeric Smiles
Oc1c(cc(cc1Br)OC(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
6.8827662
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.6208057
LogD (pH = 7.4)
4.016437
Log P
4.6382976
Molar Refractivity
46.3548
Polarizability
19.499094
Polar Surface Area
29.46
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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