Molecule

ID:93473

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃O₃
Molecular Mass
285.0147696
Exact Mass
283.92959065
Charge
0
InChI
InChI=1S/C8H4BrF3O3/c9-5-1-4(3-13)7(14)6(2-5)15-8(10,11)12/h1-3,14H
InChIKey
FXZUAQHXJOLEJG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)cc(c1O)OC(F)(F)F
Isomeric Smiles
O=Cc1c(c(cc(c1)Br)OC(F)(F)F)O
Calculated Properties
JChem
Acid pKa
8.087793
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.230936
LogD (pH = 7.4)
4.1517572
Log P
4.232047
Molar Refractivity
45.316
Polarizability
18.203247
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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