Molecule

ID:9831

General Information
Structure
MolImage
Molecular Formula
C₈H₂BrF₅O
Molecular Mass
288.996896
Exact Mass
287.92091778
Charge
0
InChI
InChI=1S/C8H2BrF5O/c9-1-2(15)3-4(10)6(12)8(14)7(13)5(3)11/h1H2
InChIKey
CIYHGZNFDGHGDK-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)C(=O)CBr)F)F)F)F
Calculated Properties
JChem
Acid pKa
13.576991
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.967242
LogD (pH = 7.4)
2.9672418
Log P
2.967242
Molar Refractivity
45.2795
Polarizability
16.486086
Polar Surface Area
17.07
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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