Molecule

ID:94170

General Information
Structure
MolImage
Molecular Formula
C₄HBrClF₅O₂
Molecular Mass
291.398556
Exact Mass
289.87686005
Charge
0
InChI
InChI=1S/C4HBrClF5O2/c5-3(9,4(6,10)11)2(7,8)1(12)13/h(H,12,13)
InChIKey
IFQBWLXWJWDSTE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(Cl)(F)F)(Br)F)(F)F
Isomeric Smiles
OC(=O)C(C(F)(Br)C(Cl)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
1.0695877
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.61008227
LogD (pH = 7.4)
-0.66797715
Log P
2.92219
Molar Refractivity
35.5598
Polarizability
13.996916
Polar Surface Area
37.3
Rotatable Bonds
3
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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