Molecule

ID:100208

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrF₄O
Molecular Mass
285.0330128
Exact Mass
283.94598966
Charge
0
InChI
InChI=1S/C9H5BrF4O/c10-4-8(15)6-3-5(9(12,13)14)1-2-7(6)11/h1-3H,4H2
InChIKey
LQPAQYQHUGXFED-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(ccc1F)C(F)(F)F
Isomeric Smiles
O=C(c1c(ccc(c1)C(F)(F)F)F)CBr
Calculated Properties
JChem
Acid pKa
14.548652
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.274283
LogD (pH = 7.4)
3.2742827
Log P
3.274283
Molar Refractivity
50.3876
Polarizability
18.276554
Polar Surface Area
17.07
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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