Molecule

ID:13704

General Information
Structure
MolImage
Molecular Formula
C₇H₃BrF₂O₂
Molecular Mass
236.9983264
Exact Mass
235.92844778
Charge
0
InChI
InChI=1S/C7H3BrF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey
DGCBGBZYTNTZJH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(F)c(cc1Br)F
Isomeric Smiles
c1(c(cc(c(c1)C(=O)O)Br)F)F
Calculated Properties
JChem
Acid pKa
3.1045814
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.31860182
LogD (pH = 7.4)
-0.77579355
Log P
2.6849852
Molar Refractivity
41.3698
Polarizability
15.445556
Polar Surface Area
37.3
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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