Molecule

ID:94754

General Information
Structure
MolImage
Molecular Formula
C₈H₃BrF₆O
Molecular Mass
309.0032392
Exact Mass
307.92714604
Charge
0
InChI
InChI=1S/C8H3BrF6O/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2,16H
InChIKey
VVNRKEGWEHWYQJ-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(cc(c1Br)C(F)(F)F)C(F)(F)F
Isomeric Smiles
FC(c1cc(cc(c1Br)O)C(F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
7.2740636
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.18694
LogD (pH = 7.4)
3.8300066
Log P
4.19413
Molar Refractivity
47.6091
Polarizability
17.24576
Polar Surface Area
20.23
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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