Molecule
ID:70260
General Information
Molecular Formula
C₈H₅BrF₂O
Molecular Mass
235.0255064
Exact Mass
233.94918322
Charge
0
InChI
InChI=1S/C8H5BrF2O/c1-4(12)5-2-6(9)8(11)3-7(5)10/h2-3H,1H3
InChIKey
KXZHDRBQPYKHKS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(Br)c(cc1F)F
Isomeric Smiles
C(=O)(C)c1c(cc(c(c1)Br)F)F
Calculated Properties
JChem
Acid pKa
15.232697
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5850499
LogD (pH = 7.4)
2.5850499
Log P
2.5850499
Molar Refractivity
44.5164
Polarizability
16.616455
Polar Surface Area
17.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
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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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