Molecule

ID:98566

General Information
Structure
Molecular Formula
C₈H₄BrF₃O₃
Molecular Mass
285.0147696
Exact Mass
283.92959065
Charge
0
InChI
InChI=1S/C8H4BrF3O3/c9-6-4(7(13)14)2-1-3-5(6)15-8(10,11)12/h1-3H,(H,13,14)
InChIKey
UKHNIKRLAWTOLT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1Br)OC(F)(F)F
Isomeric Smiles
O(c1c(c(ccc1)C(=O)O)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.9802396
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3501413
LogD (pH = 7.4)
0.353802
Log P
3.830693
Molar Refractivity
44.0073
Polarizability
18.06919
Polar Surface Area
46.53
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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