Molecule
ID:99207
General Information
Molecular Formula
C₁₂H₂Br₃F₁₁O₃
Molecular Mass
642.8369152
Exact Mass
639.73784034
Charge
0
InChI
InChI=1S/C12H2Br3F11O3/c13-3-1-4(14)6(5(15)2-3)28-7(27)8(16,10(19,20)21)29-12(25,26)9(17,18)11(22,23)24/h1-2H
InChIKey
LNENJJYWXQQXHD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)Oc1c(Br)cc(cc1Br)Br
Isomeric Smiles
O(C(C(=O)Oc1c(cc(cc1Br)Br)Br)(C(F)(F)F)F)C(C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
8.106409
LogD (pH = 7.4)
8.106409
Log P
8.106409
Molar Refractivity
82.5523
Polarizability
32.241516
Polar Surface Area
35.53
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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