Molecule

ID:32680

General Information
Structure
MolImage
Molecular Formula
C₇H₄BBrClF₃O₂
Molecular Mass
303.2686696
Exact Mass
301.91283411
Charge
0
InChI
InChI=1S/C7H4BBrClF3O2/c9-5-2-4(8(14)15)6(10)1-3(5)7(11,12)13/h1-2,14-15H
InChIKey
YGFYCJLNBAKVAF-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(Br)c(cc1Cl)C(F)(F)F)O
Isomeric Smiles
c1(c(cc(c(c1)Br)C(F)(F)F)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.300281
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.8317165
LogD (pH = 7.4)
3.7811906
Log P
3.8324
Molar Refractivity
49.0048
Polarizability
19.98156
Polar Surface Area
40.46
Rotatable Bonds
2
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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